3-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide

C16H16N4O2S — CID 166187501

IUPAC3-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2cccc(Cn3cncn3)c2)c1
InChIInChI=1S/C16H16N4O2S/c1-13-4-2-7-16(8-13)23(21,22)19-15-6-3-5-14(9-15)10-20-12-17-11-18-20/h2-9,11-12,19H,10H2,1H3
InChIKeyWDNKDYIVWIVDDH-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.44
Rot. Bonds5

About 3-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide

3-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide (PubChem CID 166187501) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 3-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
PubChem CID166187501
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name3-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2cccc(Cn3cncn3)c2)c1
InChIInChI=1S/C16H16N4O2S/c1-13-4-2-7-16(8-13)23(21,22)19-15-6-3-5-14(9-15)10-20-12-17-11-18-20/h2-9,11-12,19H,10H2,1H3
InChIKeyWDNKDYIVWIVDDH-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

3-methyl-N-[3-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide
CID 91650297
3-methyl-N-[3-(sulfamoylmethyl)phenyl]benzenesulfonamide
CID 51097762
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55867336
1-propan-2-yl-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
CID 47307477
2,2-dimethyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 61034736
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771721
3-(cyclopropylmethylsulfamoyl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
CID 55931368
2,3,5,6-tetramethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 39000621
4-propyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 50842192
2,4,5-trimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 50842138
N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55914407
N-(4-methylpentan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866327

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide (CID 166187501) is 3-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2cccc(Cn3cncn3)c2)c1.
What is the InChIKey of 3-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
The InChIKey is WDNKDYIVWIVDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-13-4-2-7-16(8-13)23(21,22)19-15-6-3-5-14(9-15)10-20-12-17-11-18-20/h2-9,11-12,19H,10H2,1H3.
What are the key properties of 3-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
3-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]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 3-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 166187501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).