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

C15H14N4O2S2 — CID 18524117

IUPACN-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
SMILESCn1c(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)n[nH]c1=S
InChIInChI=1S/C15H14N4O2S2/c1-19-14(16-17-15(19)22)11-7-9-12(10-8-11)18-23(20,21)13-5-3-2-4-6-13/h2-10,18H,1H3,(H,17,22)
InChIKeyNPWXFKLGRWPXJY-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.95
Rot. Bonds4

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

N-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide (PubChem CID 18524117) has the molecular formula C15H14N4O2S2 and a molecular weight of 346.44 g/mol. Its IUPAC name is N-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
PubChem CID18524117
Molecular FormulaC15H14N4O2S2
Molecular Weight346.44 g/mol
Exact Mass346.06
IUPAC NameN-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
SMILESCn1c(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)n[nH]c1=S
InChIInChI=1S/C15H14N4O2S2/c1-19-14(16-17-15(19)22)11-7-9-12(10-8-11)18-23(20,21)13-5-3-2-4-6-13/h2-10,18H,1H3,(H,17,22)
InChIKeyNPWXFKLGRWPXJY-UHFFFAOYSA-N
XLogP2.95
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.95
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 N-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of N-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide (CID 18524117) is N-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide is Cn1c(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)n[nH]c1=S.
What is the InChIKey of N-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide?
The InChIKey is NPWXFKLGRWPXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S2/c1-19-14(16-17-15(19)22)11-7-9-12(10-8-11)18-23(20,21)13-5-3-2-4-6-13/h2-10,18H,1H3,(H,17,22).
What are the key properties of N-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide?
N-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide has a molecular weight of 346.44 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 18524117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).