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

C16H16N4O2S — CID 22771721

IUPACN-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCc1cccc(Cn2cnc(NS(=O)(=O)c3ccccc3)n2)c1
InChIInChI=1S/C16H16N4O2S/c1-13-6-5-7-14(10-13)11-20-12-17-16(18-20)19-23(21,22)15-8-3-2-4-9-15/h2-10,12H,11H2,1H3,(H,18,19)
InChIKeyFQESXAONFIGVNU-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.44
Rot. Bonds5

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

N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 22771721) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
PubChem CID22771721
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC NameN-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCc1cccc(Cn2cnc(NS(=O)(=O)c3ccccc3)n2)c1
InChIInChI=1S/C16H16N4O2S/c1-13-6-5-7-14(10-13)11-20-12-17-16(18-20)19-23(21,22)15-8-3-2-4-9-15/h2-10,12H,11H2,1H3,(H,18,19)
InChIKeyFQESXAONFIGVNU-UHFFFAOYSA-N
XLogP2.44
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4-propan-2-ylbenzenesulfonamide
CID 22771727
4-butyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771728
3,4-dimethoxy-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771737
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771811
N-(1-benzyl-1,2,4-triazol-3-yl)-4-chlorobenzenesulfonamide
CID 19581941
N-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dimethylbenzenesulfonamide
CID 4775772
4-ethyl-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22772226
4-ethoxy-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22772225
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(2-methylpropyl)benzenesulfonamide
CID 22772069
2,4,6-trimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771800
3-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 166187501
4-chloro-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide
CID 22772098

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The IUPAC name of N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide (CID 22771721) is N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide is Cc1cccc(Cn2cnc(NS(=O)(=O)c3ccccc3)n2)c1.
What is the InChIKey of N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The InChIKey is FQESXAONFIGVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-13-6-5-7-14(10-13)11-20-12-17-16(18-20)19-23(21,22)15-8-3-2-4-9-15/h2-10,12H,11H2,1H3,(H,18,19).
What are the key properties of N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 328.40 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 22771721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).