5-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole;6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole

C32H26Cl2N12 — CID 157478030

IUPAC5-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole;6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole
SMILESCn1nnc2cc([C@H](c3ccc(Cl)cc3)n3cncn3)ccc21.Cn1nnc2ccc(C(c3ccc(Cl)cc3)n3cncn3)cc21
InChIInChI=1S/2C16H13ClN6/c1-22-15-7-4-12(8-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11;1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2*2-10,16H,1H3/t16-;/m0./s1
InChIKeyBVVDZEHVOGXSMA-NTISSMGPSA-N
MW649.55 g/mol
LogP5.70
Rot. Bonds6

About 5-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole;6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole

5-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole;6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole (PubChem CID 157478030) has the molecular formula C32H26Cl2N12 and a molecular weight of 649.55 g/mol. Its IUPAC name is 5-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole;6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole.

Molecular Properties

Compound Name5-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole;6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole
PubChem CID157478030
Molecular FormulaC32H26Cl2N12
Molecular Weight649.55 g/mol
Exact Mass648.18
IUPAC Name5-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole;6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole
SMILESCn1nnc2cc([C@H](c3ccc(Cl)cc3)n3cncn3)ccc21.Cn1nnc2ccc(C(c3ccc(Cl)cc3)n3cncn3)cc21
InChIInChI=1S/2C16H13ClN6/c1-22-15-7-4-12(8-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11;1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2*2-10,16H,1H3/t16-;/m0./s1
InChIKeyBVVDZEHVOGXSMA-NTISSMGPSA-N
XLogP5.70
TPSA122.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.55
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

1-butyl-6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]benzotriazole;6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-propan-2-ylbenzotriazole
CID 160784476
6-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]-1-methylbenzotriazole
CID 68822015
4-[(3-methylbenzotriazol-5-yl)-(tetrazol-2-yl)methyl]benzonitrile
CID 19981453
1-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
CID 4210279
2-[(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]-1,3-thiazole
CID 15940782
3-methyl-N-(1,2,4-triazol-1-yl)benzotriazol-5-amine
CID 141394403
1-methyl-6-[(4-methylimidazol-1-yl)-phenylmethyl]benzotriazole
CID 14990846
6-[imidazol-1-yl(thiophen-2-yl)methyl]-1-methylbenzotriazole
CID 14990853
[(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]hydrazine;(2R)-2-hydroxy-2-phenylacetic acid
CID 131720170
1-[(R)-phenyl-(4-phenylphenyl)methyl]-1,2,4-triazole
CID 7429146
6-iodo-1-methylbenzotriazole
CID 121232021
1-(4-chlorophenyl)-4,4-dimethyl-1,2-bis(1,2,4-triazol-1-yl)pentan-3-one
CID 13034853

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole;6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole?
The IUPAC name of 5-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole;6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole (CID 157478030) is 5-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole;6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole.
What is the SMILES notation for 5-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole;6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole?
The canonical SMILES for 5-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole;6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole is Cn1nnc2cc([C@H](c3ccc(Cl)cc3)n3cncn3)ccc21.Cn1nnc2ccc(C(c3ccc(Cl)cc3)n3cncn3)cc21.
What is the InChIKey of 5-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole;6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole?
The InChIKey is BVVDZEHVOGXSMA-NTISSMGPSA-N. The full InChI is InChI=1S/2C16H13ClN6/c1-22-15-7-4-12(8-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11;1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2*2-10,16H,1H3/t16-;/m0./s1.
What are the key properties of 5-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole;6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole?
5-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole;6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole has a molecular weight of 649.55 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole;6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole is sourced from PubChem (CID 157478030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).