4-[(4-phenyltriazol-1-yl)methyl]benzenesulfonamide

C15H14N4O2S — CID 71723169

IUPAC4-[(4-phenyltriazol-1-yl)methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Cn2cc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C15H14N4O2S/c16-22(20,21)14-8-6-12(7-9-14)10-19-11-15(17-18-19)13-4-2-1-3-5-13/h1-9,11H,10H2,(H2,16,20,21)
InChIKeyPXXABLSRVVOELC-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.64
Rot. Bonds4

About 4-[(4-phenyltriazol-1-yl)methyl]benzenesulfonamide

4-[(4-phenyltriazol-1-yl)methyl]benzenesulfonamide (PubChem CID 71723169) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 4-[(4-phenyltriazol-1-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4-phenyltriazol-1-yl)methyl]benzenesulfonamide
PubChem CID71723169
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name4-[(4-phenyltriazol-1-yl)methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Cn2cc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C15H14N4O2S/c16-22(20,21)14-8-6-12(7-9-14)10-19-11-15(17-18-19)13-4-2-1-3-5-13/h1-9,11H,10H2,(H2,16,20,21)
InChIKeyPXXABLSRVVOELC-UHFFFAOYSA-N
XLogP1.64
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-phenyltriazol-1-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-[(4-phenyltriazol-1-yl)methyl]benzenesulfonamide (CID 71723169) is 4-[(4-phenyltriazol-1-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[(4-phenyltriazol-1-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-[(4-phenyltriazol-1-yl)methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(Cn2cc(-c3ccccc3)nn2)cc1.
What is the InChIKey of 4-[(4-phenyltriazol-1-yl)methyl]benzenesulfonamide?
The InChIKey is PXXABLSRVVOELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c16-22(20,21)14-8-6-12(7-9-14)10-19-11-15(17-18-19)13-4-2-1-3-5-13/h1-9,11H,10H2,(H2,16,20,21).
What are the key properties of 4-[(4-phenyltriazol-1-yl)methyl]benzenesulfonamide?
4-[(4-phenyltriazol-1-yl)methyl]benzenesulfonamide has a molecular weight of 314.37 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenyltriazol-1-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 71723169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).