3-N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

C15H14ClN5O2S — CID 118632485

IUPAC3-N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCS(=O)(=O)c1ccc(-c2ccc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C15H14ClN5O2S/c1-24(22,23)11-5-2-9(3-6-11)12-7-4-10(8-13(12)16)18-15-19-14(17)20-21-15/h2-8H,1H3,(H4,17,18,19,20,21)
InChIKeyXPEDQXAJFPTCNP-UHFFFAOYSA-N
MW363.83 g/mol
LogP2.85
Rot. Bonds4

About 3-N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118632485) has the molecular formula C15H14ClN5O2S and a molecular weight of 363.83 g/mol. Its IUPAC name is 3-N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118632485
Molecular FormulaC15H14ClN5O2S
Molecular Weight363.83 g/mol
Exact Mass363.06
IUPAC Name3-N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCS(=O)(=O)c1ccc(-c2ccc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C15H14ClN5O2S/c1-24(22,23)11-5-2-9(3-6-11)12-7-4-10(8-13(12)16)18-15-19-14(17)20-21-15/h2-8H,1H3,(H4,17,18,19,20,21)
InChIKeyXPEDQXAJFPTCNP-UHFFFAOYSA-N
XLogP2.85
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-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-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 118632485) is 3-N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is CS(=O)(=O)c1ccc(-c2ccc(Nc3n[nH]c(N)n3)cc2Cl)cc1.
What is the InChIKey of 3-N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is XPEDQXAJFPTCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O2S/c1-24(22,23)11-5-2-9(3-6-11)12-7-4-10(8-13(12)16)18-15-19-14(17)20-21-15/h2-8H,1H3,(H4,17,18,19,20,21).
What are the key properties of 3-N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 363.83 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118632485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).