3-N-[(2-chloro-6-phenylsulfanylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine

C15H14ClN5S — CID 118297751

IUPAC3-N-[(2-chloro-6-phenylsulfanylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2c(Cl)cccc2Sc2ccccc2)n[nH]1
InChIInChI=1S/C15H14ClN5S/c16-12-7-4-8-13(22-10-5-2-1-3-6-10)11(12)9-18-15-19-14(17)20-21-15/h1-8H,9H2,(H4,17,18,19,20,21)
InChIKeyJEHOZHFPVWFFNH-UHFFFAOYSA-N
MW331.83 g/mol
LogP3.80
Rot. Bonds5

About 3-N-[(2-chloro-6-phenylsulfanylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[(2-chloro-6-phenylsulfanylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118297751) has the molecular formula C15H14ClN5S and a molecular weight of 331.83 g/mol. Its IUPAC name is 3-N-[(2-chloro-6-phenylsulfanylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[(2-chloro-6-phenylsulfanylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118297751
Molecular FormulaC15H14ClN5S
Molecular Weight331.83 g/mol
Exact Mass331.07
IUPAC Name3-N-[(2-chloro-6-phenylsulfanylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2c(Cl)cccc2Sc2ccccc2)n[nH]1
InChIInChI=1S/C15H14ClN5S/c16-12-7-4-8-13(22-10-5-2-1-3-6-10)11(12)9-18-15-19-14(17)20-21-15/h1-8H,9H2,(H4,17,18,19,20,21)
InChIKeyJEHOZHFPVWFFNH-UHFFFAOYSA-N
XLogP3.80
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-N-[(2-chloro-6-phenylsulfanylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2-chloro-6-phenylsulfanylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[(2-chloro-6-phenylsulfanylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine (CID 118297751) is 3-N-[(2-chloro-6-phenylsulfanylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[(2-chloro-6-phenylsulfanylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[(2-chloro-6-phenylsulfanylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NCc2c(Cl)cccc2Sc2ccccc2)n[nH]1.
What is the InChIKey of 3-N-[(2-chloro-6-phenylsulfanylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is JEHOZHFPVWFFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5S/c16-12-7-4-8-13(22-10-5-2-1-3-6-10)11(12)9-18-15-19-14(17)20-21-15/h1-8H,9H2,(H4,17,18,19,20,21).
What are the key properties of 3-N-[(2-chloro-6-phenylsulfanylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[(2-chloro-6-phenylsulfanylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 331.83 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2-chloro-6-phenylsulfanylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118297751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).