3-chloro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide

C15H13ClN4O2S — CID 39000597

IUPAC3-chloro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C15H13ClN4O2S/c16-13-2-1-3-15(8-13)23(21,22)19-14-6-4-12(5-7-14)9-20-11-17-10-18-20/h1-8,10-11,19H,9H2
InChIKeyJGGUFGZFLDTYID-UHFFFAOYSA-N
MW348.82 g/mol
LogP2.78
Rot. Bonds5

About 3-chloro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide

3-chloro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide (PubChem CID 39000597) has the molecular formula C15H13ClN4O2S and a molecular weight of 348.82 g/mol. Its IUPAC name is 3-chloro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
PubChem CID39000597
Molecular FormulaC15H13ClN4O2S
Molecular Weight348.82 g/mol
Exact Mass348.04
IUPAC Name3-chloro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C15H13ClN4O2S/c16-13-2-1-3-15(8-13)23(21,22)19-14-6-4-12(5-7-14)9-20-11-17-10-18-20/h1-8,10-11,19H,9H2
InChIKeyJGGUFGZFLDTYID-UHFFFAOYSA-N
XLogP2.78
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.82
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide (CID 39000597) is 3-chloro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
The InChIKey is JGGUFGZFLDTYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2S/c16-13-2-1-3-15(8-13)23(21,22)19-14-6-4-12(5-7-14)9-20-11-17-10-18-20/h1-8,10-11,19H,9H2.
What are the key properties of 3-chloro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
3-chloro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide has a molecular weight of 348.82 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 39000597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).