5-chloro-2-cyano-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide

C12H12ClN5O2S — CID 64530476

IUPAC5-chloro-2-cyano-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
SMILESN#Cc1ccc(Cl)cc1S(=O)(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C12H12ClN5O2S/c13-10-4-3-9(7-14)11(6-10)21(19,20)17-5-1-2-12-15-8-16-18-12/h3-4,6,8,17H,1-2,5H2,(H,15,16,18)
InChIKeyPQWZLAUPJFERBN-UHFFFAOYSA-N
MW325.78 g/mol
LogP1.24
Rot. Bonds6

About 5-chloro-2-cyano-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide

5-chloro-2-cyano-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide (PubChem CID 64530476) has the molecular formula C12H12ClN5O2S and a molecular weight of 325.78 g/mol. Its IUPAC name is 5-chloro-2-cyano-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-cyano-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
PubChem CID64530476
Molecular FormulaC12H12ClN5O2S
Molecular Weight325.78 g/mol
Exact Mass325.04
IUPAC Name5-chloro-2-cyano-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
SMILESN#Cc1ccc(Cl)cc1S(=O)(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C12H12ClN5O2S/c13-10-4-3-9(7-14)11(6-10)21(19,20)17-5-1-2-12-15-8-16-18-12/h3-4,6,8,17H,1-2,5H2,(H,15,16,18)
InChIKeyPQWZLAUPJFERBN-UHFFFAOYSA-N
XLogP1.24
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-cyano-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide?
The IUPAC name of 5-chloro-2-cyano-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide (CID 64530476) is 5-chloro-2-cyano-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-cyano-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-cyano-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide is N#Cc1ccc(Cl)cc1S(=O)(=O)NCCCc1ncn[nH]1.
What is the InChIKey of 5-chloro-2-cyano-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide?
The InChIKey is PQWZLAUPJFERBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O2S/c13-10-4-3-9(7-14)11(6-10)21(19,20)17-5-1-2-12-15-8-16-18-12/h3-4,6,8,17H,1-2,5H2,(H,15,16,18).
What are the key properties of 5-chloro-2-cyano-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide?
5-chloro-2-cyano-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide has a molecular weight of 325.78 g/mol, XLogP of 1.24, 6 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-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 64530476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).