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

C11H14N4O2S — CID 22771959

IUPACN-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanesulfonamide
SMILESCc1ccc(Cn2cnc(NS(C)(=O)=O)n2)cc1
InChIInChI=1S/C11H14N4O2S/c1-9-3-5-10(6-4-9)7-15-8-12-11(13-15)14-18(2,16)17/h3-6,8H,7H2,1-2H3,(H,13,14)
InChIKeyDWOBOTAJQKFCJG-UHFFFAOYSA-N
MW266.33 g/mol
LogP1.01
Rot. Bonds4

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

N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanesulfonamide (PubChem CID 22771959) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanesulfonamide
PubChem CID22771959
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC NameN-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanesulfonamide
SMILESCc1ccc(Cn2cnc(NS(C)(=O)=O)n2)cc1
InChIInChI=1S/C11H14N4O2S/c1-9-3-5-10(6-4-9)7-15-8-12-11(13-15)14-18(2,16)17/h3-6,8H,7H2,1-2H3,(H,13,14)
InChIKeyDWOBOTAJQKFCJG-UHFFFAOYSA-N
XLogP1.01
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 22771837
N-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dimethylbenzenesulfonamide
CID 4775772
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 19582127
N-[1-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]propane-1-sulfonamide
CID 154751918
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771811
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771721
1-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-1,2,4-triazole-3-carbonitrile
CID 39535736
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 22772007
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butane-1-sulfonamide
CID 22772004
N-(1-benzyl-1,2,4-triazol-3-yl)-4-chlorobenzenesulfonamide
CID 19581941
1-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethylpyrazole-4-sulfonamide
CID 19581972
N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide
CID 22772192

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanesulfonamide (CID 22771959) is N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanesulfonamide is Cc1ccc(Cn2cnc(NS(C)(=O)=O)n2)cc1.
What is the InChIKey of N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanesulfonamide?
The InChIKey is DWOBOTAJQKFCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-9-3-5-10(6-4-9)7-15-8-12-11(13-15)14-18(2,16)17/h3-6,8H,7H2,1-2H3,(H,13,14).
What are the key properties of N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanesulfonamide?
N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanesulfonamide has a molecular weight of 266.33 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanesulfonamide is sourced from PubChem (CID 22771959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).