Home Cart Sign in  
Chemical Structure| 67130-04-5 Chemical Structure| 67130-04-5

Structure of 67130-04-5

Chemical Structure| 67130-04-5

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

,{[proInfo.pro_purity]}

4.5 *For Research Use Only !

{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]} Purity: {[proInfo.pro_purity]}

Change View

Size Price VIP Price

DE Stock

US Stock

Asia Stock

Global Stock

In Stock
{[ item.pr_size ]} Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}

  • {[ item.pr_size ]}

In Stock

- +

Please Login or Create an Account to: See VIP prices and availability

  • 1-2 Day Shipping
  • High Quality
  • Technical Support
Product Citations

Product Citations

Rathnayake, Kumudu H ; Hossain, Md Fahim ; Brown, Atlas ; Kimura, Susana Y ;

Abstract: The increasing adoption of potable wastewater reuse is challenged by the persistence of micropollutants—such as benzotriazole (BTR)—which are poorly removed by conventional water/wastewater treatment and may produce toxic disinfection by-products (DBPs) with potential environmental and human health risks. This study investigated the chlorination of BTR and identified 1-chlorobenzotriazole (1-Cl BTR) as the primary chlorination product, formed preferentially under near-neutral to acidic pH and excess chlorine—conditions typically found in water disinfection. The DBP formation potential of 1-Cl BTR was evaluated using Suwannee River humic acid (SRHA), natural organic matter (SRNOM), and secondary wastewater effluents (SWE), and compared against hypochlorous acid (HOCl) and monochloramine (NH2Cl). Surprisingly, 1-Cl BTR formed DBP levels comparable or greater than those from HOCl, including trihalomethanes, haloaldehydes, haloketones, haloacetonitriles and halonitromethanes. This unexpected reactivity is attributed to 1-Cl BTR’s unique ability to function as a free chlorine reservoir, sustaining chlorination reactions over time and promoting elevated DBP formation—unlike typical N-halamines. DBP speciation trends with 1-Cl BTR were strongly pH-dependent and consistent with those observed for HOCl, further supporting its role as a free chlorine reservoir. Additionally, 1-Cl BTR exhibited precursor- and matrix-dependent reactivity, especially with complex matrices like SWE, where it acted both as a chlorine source and direct DBP precursor. This work presents the first detailed evaluation of 1-Cl BTR’s DBP formation potential, revealing an overlooked pathway for halogenated DBP production in water disinfection. These findings emphasize the importance of considering BTR transformation products in water treatment and highlight the need for improved strategies to mitigate DBP risks in advanced reuse systems.

Keywords: Disinfection byproducts ; N-halamines ; water treatment ; benzotriazole ; formation mechanism ; chlorination

Purchased from AmBeed: ; 21050-95-3

Alternative Products

Product Details of [ 67130-04-5 ]

CAS No. :67130-04-5
Formula : C6H4ClN3
M.W : 153.57
SMILES Code : ClC1=C(NN=N2)C2=CC=C1
MDL No. :MFCD11706973
InChI Key :NGKNMHFWZMHABQ-UHFFFAOYSA-N
Pubchem ID :21707868

Safety of [ 67130-04-5 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Computational Chemistry of [ 67130-04-5 ] Show Less

Physicochemical Properties

Num. heavy atoms 10
Num. arom. heavy atoms 9
Fraction Csp3 0.0
Num. rotatable bonds 0
Num. H-bond acceptors 2.0
Num. H-bond donors 1.0
Molar Refractivity 38.9
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

41.57 Ų

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.12
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

1.72
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

1.61
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

1.59
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

2.24
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.66

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.54
Solubility 0.441 mg/ml ; 0.00287 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-2.21
Solubility 0.949 mg/ml ; 0.00618 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-3.14
Solubility 0.112 mg/ml ; 0.000728 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

Yes
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.02 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

1.69
 

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 67130-04-5 ]

Chlorides

Chemical Structure| 94-97-3

A341418 [94-97-3]

5-Chloro-1H-benzo[d][1,2,3]triazole

Similarity: 0.92

Chemical Structure| 1086836-82-9

A230919 [1086836-82-9]

7-Bromo-5-chloro-1H-benzo[d][1,2,3]triazole

Similarity: 0.73

Chemical Structure| 41052-75-9

A209556 [41052-75-9]

(2-Chlorophenyl)hydrazine hydrochloride

Similarity: 0.68

Chemical Structure| 2312-23-4

A160582 [2312-23-4]

(3-Chlorophenyl)hydrazine hydrochloride

Similarity: 0.63

Chemical Structure| 50709-36-9

A333290 [50709-36-9]

2,6-Dichlorophenylhydrazine hydrochloride

Similarity: 0.63

Related Parent Nucleus of
[ 67130-04-5 ]

Other Aromatic Heterocycles

Chemical Structure| 94-97-3

A341418 [94-97-3]

5-Chloro-1H-benzo[d][1,2,3]triazole

Similarity: 0.92

Chemical Structure| 1086836-82-9

A230919 [1086836-82-9]

7-Bromo-5-chloro-1H-benzo[d][1,2,3]triazole

Similarity: 0.73

Chemical Structure| 1614-12-6

A336445 [1614-12-6]

1H-Benzo[d][1,2,3]triazol-1-amine

Similarity: 0.68

Chemical Structure| 2690-84-8

A139701 [2690-84-8]

2-(1H-Benzo[d][1,2,3]triazol-1-yl)ethanamine hydrochloride

Similarity: 0.67

Chemical Structure| 52298-91-6

A240093 [52298-91-6]

1-Allyl-1H-benzo[d][1,2,3]triazole

Similarity: 0.65