5-chloro-2-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C10H8ClN5O2S — CID 54883637

IUPAC5-chloro-2-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESN#Cc1ccc(Cl)cc1S(=O)(=O)NCc1ncn[nH]1
InChIInChI=1S/C10H8ClN5O2S/c11-8-2-1-7(4-12)9(3-8)19(17,18)15-5-10-13-6-14-16-10/h1-3,6,15H,5H2,(H,13,14,16)
InChIKeyOODDBRVWLWANKK-UHFFFAOYSA-N
MW297.73 g/mol
LogP0.81
Rot. Bonds4

About 5-chloro-2-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

5-chloro-2-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 54883637) has the molecular formula C10H8ClN5O2S and a molecular weight of 297.73 g/mol. Its IUPAC name is 5-chloro-2-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID54883637
Molecular FormulaC10H8ClN5O2S
Molecular Weight297.73 g/mol
Exact Mass297.01
IUPAC Name5-chloro-2-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESN#Cc1ccc(Cl)cc1S(=O)(=O)NCc1ncn[nH]1
InChIInChI=1S/C10H8ClN5O2S/c11-8-2-1-7(4-12)9(3-8)19(17,18)15-5-10-13-6-14-16-10/h1-3,6,15H,5H2,(H,13,14,16)
InChIKeyOODDBRVWLWANKK-UHFFFAOYSA-N
XLogP0.81
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.73
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 54883637) is 5-chloro-2-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is N#Cc1ccc(Cl)cc1S(=O)(=O)NCc1ncn[nH]1.
What is the InChIKey of 5-chloro-2-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is OODDBRVWLWANKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN5O2S/c11-8-2-1-7(4-12)9(3-8)19(17,18)15-5-10-13-6-14-16-10/h1-3,6,15H,5H2,(H,13,14,16).
What are the key properties of 5-chloro-2-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
5-chloro-2-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 297.73 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 54883637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).