1-[4-(benzenesulfonyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine

C14H11Cl2N5O2S — CID 86730816

IUPAC1-[4-(benzenesulfonyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2cc(Cl)c(S(=O)(=O)c3ccccc3)c(Cl)c2)n1
InChIInChI=1S/C14H11Cl2N5O2S/c15-10-6-8(21-14(18)19-13(17)20-21)7-11(16)12(10)24(22,23)9-4-2-1-3-5-9/h1-7H,(H4,17,18,19,20)
InChIKeyQQJWLNQCWVWRGF-UHFFFAOYSA-N
MW384.25 g/mol
LogP2.57
Rot. Bonds3

About 1-[4-(benzenesulfonyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine

1-[4-(benzenesulfonyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 86730816) has the molecular formula C14H11Cl2N5O2S and a molecular weight of 384.25 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine
PubChem CID86730816
Molecular FormulaC14H11Cl2N5O2S
Molecular Weight384.25 g/mol
Exact Mass383.00
IUPAC Name1-[4-(benzenesulfonyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2cc(Cl)c(S(=O)(=O)c3ccccc3)c(Cl)c2)n1
InChIInChI=1S/C14H11Cl2N5O2S/c15-10-6-8(21-14(18)19-13(17)20-21)7-11(16)12(10)24(22,23)9-4-2-1-3-5-9/h1-7H,(H4,17,18,19,20)
InChIKeyQQJWLNQCWVWRGF-UHFFFAOYSA-N
XLogP2.57
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-(benzenesulfonyl)-3,5-dichlorophenyl]-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 1-[4-(benzenesulfonyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-[4-(benzenesulfonyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine (CID 86730816) is 1-[4-(benzenesulfonyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-[4-(benzenesulfonyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-[4-(benzenesulfonyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine is Nc1nc(N)n(-c2cc(Cl)c(S(=O)(=O)c3ccccc3)c(Cl)c2)n1.
What is the InChIKey of 1-[4-(benzenesulfonyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is QQJWLNQCWVWRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N5O2S/c15-10-6-8(21-14(18)19-13(17)20-21)7-11(16)12(10)24(22,23)9-4-2-1-3-5-9/h1-7H,(H4,17,18,19,20).
What are the key properties of 1-[4-(benzenesulfonyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine?
1-[4-(benzenesulfonyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 384.25 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 86730816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).