4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-2-yl)benzenesulfonamide

C14H12N4O2S2 — CID 10065349

IUPAC4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-2-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2[nH]c(=S)nc2-c2ccccc2)cc1
InChIInChI=1S/C14H12N4O2S2/c15-22(19,20)12-8-6-11(7-9-12)18-13(16-14(21)17-18)10-4-2-1-3-5-10/h1-9H,(H,17,21)(H2,15,19,20)
InChIKeyLUBUCLSGOZEQDE-UHFFFAOYSA-N
MW332.41 g/mol
LogP2.24
Rot. Bonds3

About 4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-2-yl)benzenesulfonamide

4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-2-yl)benzenesulfonamide (PubChem CID 10065349) has the molecular formula C14H12N4O2S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-2-yl)benzenesulfonamide
PubChem CID10065349
Molecular FormulaC14H12N4O2S2
Molecular Weight332.41 g/mol
Exact Mass332.04
IUPAC Name4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-2-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2[nH]c(=S)nc2-c2ccccc2)cc1
InChIInChI=1S/C14H12N4O2S2/c15-22(19,20)12-8-6-11(7-9-12)18-13(16-14(21)17-18)10-4-2-1-3-5-10/h1-9H,(H,17,21)(H2,15,19,20)
InChIKeyLUBUCLSGOZEQDE-UHFFFAOYSA-N
XLogP2.24
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-2-yl)benzenesulfonamide (CID 10065349) is 4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-2-yl)benzenesulfonamide is NS(=O)(=O)c1ccc(-n2[nH]c(=S)nc2-c2ccccc2)cc1.
What is the InChIKey of 4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-2-yl)benzenesulfonamide?
The InChIKey is LUBUCLSGOZEQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S2/c15-22(19,20)12-8-6-11(7-9-12)18-13(16-14(21)17-18)10-4-2-1-3-5-10/h1-9H,(H,17,21)(H2,15,19,20).
What are the key properties of 4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-2-yl)benzenesulfonamide?
4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-2-yl)benzenesulfonamide has a molecular weight of 332.41 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 10065349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).