4-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]benzenesulfonamide

C10H12N4O2S2 — CID 54995917

IUPAC4-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCn2cn[nH]c2=S)cc1
InChIInChI=1S/C10H12N4O2S2/c11-18(15,16)9-3-1-8(2-4-9)5-6-14-7-12-13-10(14)17/h1-4,7H,5-6H2,(H,13,17)(H2,11,15,16)
InChIKeyNKOSAFUBVFPQPN-UHFFFAOYSA-N
MW284.37 g/mol
LogP0.83
Rot. Bonds4

About 4-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]benzenesulfonamide

4-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]benzenesulfonamide (PubChem CID 54995917) has the molecular formula C10H12N4O2S2 and a molecular weight of 284.37 g/mol. Its IUPAC name is 4-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]benzenesulfonamide
PubChem CID54995917
Molecular FormulaC10H12N4O2S2
Molecular Weight284.37 g/mol
Exact Mass284.04
IUPAC Name4-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCn2cn[nH]c2=S)cc1
InChIInChI=1S/C10H12N4O2S2/c11-18(15,16)9-3-1-8(2-4-9)5-6-14-7-12-13-10(14)17/h1-4,7H,5-6H2,(H,13,17)(H2,11,15,16)
InChIKeyNKOSAFUBVFPQPN-UHFFFAOYSA-N
XLogP0.83
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 50.83
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-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]benzenesulfonamide (CID 54995917) is 4-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCn2cn[nH]c2=S)cc1.
What is the InChIKey of 4-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]benzenesulfonamide?
The InChIKey is NKOSAFUBVFPQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S2/c11-18(15,16)9-3-1-8(2-4-9)5-6-14-7-12-13-10(14)17/h1-4,7H,5-6H2,(H,13,17)(H2,11,15,16).
What are the key properties of 4-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]benzenesulfonamide?
4-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]benzenesulfonamide has a molecular weight of 284.37 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 54995917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).