4-[4-(phenylsulfanylmethyl)triazol-1-yl]benzenesulfonamide

C15H14N4O2S2 — CID 134149666

IUPAC4-[4-(phenylsulfanylmethyl)triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(CSc3ccccc3)nn2)cc1
InChIInChI=1S/C15H14N4O2S2/c16-23(20,21)15-8-6-13(7-9-15)19-10-12(17-18-19)11-22-14-4-2-1-3-5-14/h1-10H,11H2,(H2,16,20,21)
InChIKeyYCQLKMQECMAFDL-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.21
Rot. Bonds5

About 4-[4-(phenylsulfanylmethyl)triazol-1-yl]benzenesulfonamide

4-[4-(phenylsulfanylmethyl)triazol-1-yl]benzenesulfonamide (PubChem CID 134149666) has the molecular formula C15H14N4O2S2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 4-[4-(phenylsulfanylmethyl)triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(phenylsulfanylmethyl)triazol-1-yl]benzenesulfonamide
PubChem CID134149666
Molecular FormulaC15H14N4O2S2
Molecular Weight346.44 g/mol
Exact Mass346.06
IUPAC Name4-[4-(phenylsulfanylmethyl)triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(CSc3ccccc3)nn2)cc1
InChIInChI=1S/C15H14N4O2S2/c16-23(20,21)15-8-6-13(7-9-15)19-10-12(17-18-19)11-22-14-4-2-1-3-5-14/h1-10H,11H2,(H2,16,20,21)
InChIKeyYCQLKMQECMAFDL-UHFFFAOYSA-N
XLogP2.21
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(phenylsulfanylmethyl)triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(phenylsulfanylmethyl)triazol-1-yl]benzenesulfonamide (CID 134149666) is 4-[4-(phenylsulfanylmethyl)triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(phenylsulfanylmethyl)triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(phenylsulfanylmethyl)triazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2cc(CSc3ccccc3)nn2)cc1.
What is the InChIKey of 4-[4-(phenylsulfanylmethyl)triazol-1-yl]benzenesulfonamide?
The InChIKey is YCQLKMQECMAFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S2/c16-23(20,21)15-8-6-13(7-9-15)19-10-12(17-18-19)11-22-14-4-2-1-3-5-14/h1-10H,11H2,(H2,16,20,21).
What are the key properties of 4-[4-(phenylsulfanylmethyl)triazol-1-yl]benzenesulfonamide?
4-[4-(phenylsulfanylmethyl)triazol-1-yl]benzenesulfonamide has a molecular weight of 346.44 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(phenylsulfanylmethyl)triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 134149666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).