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

C13H17ClN4O2S — CID 6499828

IUPAC4-chloro-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzenesulfonamide
SMILESCc1nc(C)n(C(C)CNS(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H17ClN4O2S/c1-9(18-11(3)16-10(2)17-18)8-15-21(19,20)13-6-4-12(14)5-7-13/h4-7,9,15H,8H2,1-3H3
InChIKeyQXIIOQNRKYNGSN-UHFFFAOYSA-N
MW328.83 g/mol
LogP2.09
Rot. Bonds5

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

4-chloro-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzenesulfonamide (PubChem CID 6499828) has the molecular formula C13H17ClN4O2S and a molecular weight of 328.83 g/mol. Its IUPAC name is 4-chloro-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzenesulfonamide
PubChem CID6499828
Molecular FormulaC13H17ClN4O2S
Molecular Weight328.83 g/mol
Exact Mass328.08
IUPAC Name4-chloro-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzenesulfonamide
SMILESCc1nc(C)n(C(C)CNS(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H17ClN4O2S/c1-9(18-11(3)16-10(2)17-18)8-15-21(19,20)13-6-4-12(14)5-7-13/h4-7,9,15H,8H2,1-3H3
InChIKeyQXIIOQNRKYNGSN-UHFFFAOYSA-N
XLogP2.09
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.83
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzenesulfonamide (CID 6499828) is 4-chloro-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzenesulfonamide is Cc1nc(C)n(C(C)CNS(=O)(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-chloro-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzenesulfonamide?
The InChIKey is QXIIOQNRKYNGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2S/c1-9(18-11(3)16-10(2)17-18)8-15-21(19,20)13-6-4-12(14)5-7-13/h4-7,9,15H,8H2,1-3H3.
What are the key properties of 4-chloro-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzenesulfonamide?
4-chloro-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzenesulfonamide has a molecular weight of 328.83 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 6499828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).