4-[4-(2-methylphenyl)triazol-1-yl]benzenesulfonamide

C15H14N4O2S — CID 25071013

IUPAC4-[4-(2-methylphenyl)triazol-1-yl]benzenesulfonamide
SMILESCc1ccccc1-c1cn(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C15H14N4O2S/c1-11-4-2-3-5-14(11)15-10-19(18-17-15)12-6-8-13(9-7-12)22(16,20)21/h2-10H,1H3,(H2,16,20,21)
InChIKeyPJTGGTHTXKATBS-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.89
Rot. Bonds3

About 4-[4-(2-methylphenyl)triazol-1-yl]benzenesulfonamide

4-[4-(2-methylphenyl)triazol-1-yl]benzenesulfonamide (PubChem CID 25071013) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 4-[4-(2-methylphenyl)triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(2-methylphenyl)triazol-1-yl]benzenesulfonamide
PubChem CID25071013
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name4-[4-(2-methylphenyl)triazol-1-yl]benzenesulfonamide
SMILESCc1ccccc1-c1cn(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C15H14N4O2S/c1-11-4-2-3-5-14(11)15-10-19(18-17-15)12-6-8-13(9-7-12)22(16,20)21/h2-10H,1H3,(H2,16,20,21)
InChIKeyPJTGGTHTXKATBS-UHFFFAOYSA-N
XLogP1.89
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylphenyl)triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(2-methylphenyl)triazol-1-yl]benzenesulfonamide (CID 25071013) is 4-[4-(2-methylphenyl)triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(2-methylphenyl)triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(2-methylphenyl)triazol-1-yl]benzenesulfonamide is Cc1ccccc1-c1cn(-c2ccc(S(N)(=O)=O)cc2)nn1.
What is the InChIKey of 4-[4-(2-methylphenyl)triazol-1-yl]benzenesulfonamide?
The InChIKey is PJTGGTHTXKATBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-11-4-2-3-5-14(11)15-10-19(18-17-15)12-6-8-13(9-7-12)22(16,20)21/h2-10H,1H3,(H2,16,20,21).
What are the key properties of 4-[4-(2-methylphenyl)triazol-1-yl]benzenesulfonamide?
4-[4-(2-methylphenyl)triazol-1-yl]benzenesulfonamide has a molecular weight of 314.37 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylphenyl)triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 25071013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).