4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide

C12H16N4O2S — CID 6499838

IUPAC4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)n2cncn2)cc1
InChIInChI=1S/C12H16N4O2S/c1-10-3-5-12(6-4-10)19(17,18)15-7-11(2)16-9-13-8-14-16/h3-6,8-9,11,15H,7H2,1-2H3
InChIKeySNVGCELTMPKLFN-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.13
Rot. Bonds5

About 4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide

4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide (PubChem CID 6499838) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide
PubChem CID6499838
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)n2cncn2)cc1
InChIInChI=1S/C12H16N4O2S/c1-10-3-5-12(6-4-10)19(17,18)15-7-11(2)16-9-13-8-14-16/h3-6,8-9,11,15H,7H2,1-2H3
InChIKeySNVGCELTMPKLFN-UHFFFAOYSA-N
XLogP1.13
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide (CID 6499838) is 4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(C)n2cncn2)cc1.
What is the InChIKey of 4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide?
The InChIKey is SNVGCELTMPKLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-10-3-5-12(6-4-10)19(17,18)15-7-11(2)16-9-13-8-14-16/h3-6,8-9,11,15H,7H2,1-2H3.
What are the key properties of 4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide?
4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide has a molecular weight of 280.35 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 6499838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).