4-[5-phenyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide

C16H13N7O2S2 — CID 155530326

IUPAC4-[5-phenyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nnc(-c3nc(=S)[nH][nH]3)c2-c2ccccc2)cc1
InChIInChI=1S/C16H13N7O2S2/c17-27(24,25)12-8-6-11(7-9-12)23-14(10-4-2-1-3-5-10)13(19-22-23)15-18-16(26)21-20-15/h1-9H,(H2,17,24,25)(H2,18,20,21,26)
InChIKeyWOJVROUEEGRTEA-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.03
Rot. Bonds4

About 4-[5-phenyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide

4-[5-phenyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide (PubChem CID 155530326) has the molecular formula C16H13N7O2S2 and a molecular weight of 399.46 g/mol. Its IUPAC name is 4-[5-phenyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-phenyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide
PubChem CID155530326
Molecular FormulaC16H13N7O2S2
Molecular Weight399.46 g/mol
Exact Mass399.06
IUPAC Name4-[5-phenyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nnc(-c3nc(=S)[nH][nH]3)c2-c2ccccc2)cc1
InChIInChI=1S/C16H13N7O2S2/c17-27(24,25)12-8-6-11(7-9-12)23-14(10-4-2-1-3-5-10)13(19-22-23)15-18-16(26)21-20-15/h1-9H,(H2,17,24,25)(H2,18,20,21,26)
InChIKeyWOJVROUEEGRTEA-UHFFFAOYSA-N
XLogP2.03
TPSA135.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[5-phenyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

4-[5-Methyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide
CID 155513169
3-(5-Methyl-1-(4-sulfamoylphenyl)-1h-1,2,3-triazol-4-yl)-5-phenyl-4,5-dihydro-1h-pyrazole-1-carbothioamide
CID 139267434
5-(4-Chlorophenyl)-1-(4-sulphamoylphenyl)-1h-1,2,3-triazole-4-carbothioamide
CID 175679369
2-[4-[(5-Methyl-1,3-diphenylpyrazol-4-yl)diazenyl]phenyl]sulfonylguanidine
CID 10527917
4-[3-(4-Methylphenyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyrazol-1-yl]benzenesulfonamide
CID 178855621

Frequently Asked Questions

What is the IUPAC name of 4-[5-phenyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-phenyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide (CID 155530326) is 4-[5-phenyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-phenyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-phenyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nnc(-c3nc(=S)[nH][nH]3)c2-c2ccccc2)cc1.
What is the InChIKey of 4-[5-phenyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide?
The InChIKey is WOJVROUEEGRTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N7O2S2/c17-27(24,25)12-8-6-11(7-9-12)23-14(10-4-2-1-3-5-10)13(19-22-23)15-18-16(26)21-20-15/h1-9H,(H2,17,24,25)(H2,18,20,21,26).
What are the key properties of 4-[5-phenyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide?
4-[5-phenyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide has a molecular weight of 399.46 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-phenyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 155530326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).