N-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide

C12H16N4O2S — CID 155523418

IUPACN-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide
SMILESCc1nnc(C)n1-c1ccccc1CNS(C)(=O)=O
InChIInChI=1S/C12H16N4O2S/c1-9-14-15-10(2)16(9)12-7-5-4-6-11(12)8-13-19(3,17)18/h4-7,13H,8H2,1-3H3
InChIKeyKWHFCWFYFHHJTG-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.93
Rot. Bonds4

About N-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide

N-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide (PubChem CID 155523418) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide
PubChem CID155523418
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC NameN-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide
SMILESCc1nnc(C)n1-c1ccccc1CNS(C)(=O)=O
InChIInChI=1S/C12H16N4O2S/c1-9-14-15-10(2)16(9)12-7-5-4-6-11(12)8-13-19(3,17)18/h4-7,13H,8H2,1-3H3
InChIKeyKWHFCWFYFHHJTG-UHFFFAOYSA-N
XLogP0.93
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide (CID 155523418) is N-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide is Cc1nnc(C)n1-c1ccccc1CNS(C)(=O)=O.
What is the InChIKey of N-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide?
The InChIKey is KWHFCWFYFHHJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-9-14-15-10(2)16(9)12-7-5-4-6-11(12)8-13-19(3,17)18/h4-7,13H,8H2,1-3H3.
What are the key properties of N-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide?
N-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide has a molecular weight of 280.35 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 155523418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).