3-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine

C17H14Cl2N6S — CID 78900982

IUPAC3-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine
SMILESCn1c(CSc2nnc(-c3cccc(Cl)c3)n2N)nc2cc(Cl)ccc21
InChIInChI=1S/C17H14Cl2N6S/c1-24-14-6-5-12(19)8-13(14)21-15(24)9-26-17-23-22-16(25(17)20)10-3-2-4-11(18)7-10/h2-8H,9,20H2,1H3
InChIKeyLTLGSPUYCKFVOQ-UHFFFAOYSA-N
MW405.31 g/mol
LogP4.14
Rot. Bonds4

About 3-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine

3-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine (PubChem CID 78900982) has the molecular formula C17H14Cl2N6S and a molecular weight of 405.31 g/mol. Its IUPAC name is 3-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine
PubChem CID78900982
Molecular FormulaC17H14Cl2N6S
Molecular Weight405.31 g/mol
Exact Mass404.04
IUPAC Name3-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine
SMILESCn1c(CSc2nnc(-c3cccc(Cl)c3)n2N)nc2cc(Cl)ccc21
InChIInChI=1S/C17H14Cl2N6S/c1-24-14-6-5-12(19)8-13(14)21-15(24)9-26-17-23-22-16(25(17)20)10-3-2-4-11(18)7-10/h2-8H,9,20H2,1H3
InChIKeyLTLGSPUYCKFVOQ-UHFFFAOYSA-N
XLogP4.14
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-1-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
CID 87018548
3-(3-chlorophenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2590665
3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 938114
3-(3-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
CID 663129
3-(3-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7483735
3-(3-chlorophenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 2575898
3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 33278855
3,5-bis(3-chlorophenyl)-1,2,4-triazol-4-amine
CID 15499603
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2590747
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
CID 141333821
3-(3-chlorophenyl)-5-[(5-fluoroquinolin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 78865754
2-[[5-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 47045896

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine (CID 78900982) is 3-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine is Cn1c(CSc2nnc(-c3cccc(Cl)c3)n2N)nc2cc(Cl)ccc21.
What is the InChIKey of 3-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine?
The InChIKey is LTLGSPUYCKFVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N6S/c1-24-14-6-5-12(19)8-13(14)21-15(24)9-26-17-23-22-16(25(17)20)10-3-2-4-11(18)7-10/h2-8H,9,20H2,1H3.
What are the key properties of 3-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine?
3-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine has a molecular weight of 405.31 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 78900982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).