N-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide

C12H16N4O2S — CID 131902428

IUPACN-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ncnn1CCc1ccccc1
InChIInChI=1S/C12H16N4O2S/c1-19(17,18)15-9-12-13-10-14-16(12)8-7-11-5-3-2-4-6-11/h2-6,10,15H,7-9H2,1H3
InChIKeyJKJFVTOCUFMRHM-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.57
Rot. Bonds6

About N-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide

N-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide (PubChem CID 131902428) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide
PubChem CID131902428
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC NameN-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ncnn1CCc1ccccc1
InChIInChI=1S/C12H16N4O2S/c1-19(17,18)15-9-12-13-10-14-16(12)8-7-11-5-3-2-4-6-11/h2-6,10,15H,7-9H2,1H3
InChIKeyJKJFVTOCUFMRHM-UHFFFAOYSA-N
XLogP0.57
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide (CID 131902428) is N-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NCc1ncnn1CCc1ccccc1.
What is the InChIKey of N-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide?
The InChIKey is JKJFVTOCUFMRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-19(17,18)15-9-12-13-10-14-16(12)8-7-11-5-3-2-4-6-11/h2-6,10,15H,7-9H2,1H3.
What are the key properties of N-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide?
N-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide has a molecular weight of 280.35 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 131902428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).