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

C16H15FN4O2S — CID 50841801

IUPAC3-fluoro-4-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Cn3cncn3)cc2)cc1F
InChIInChI=1S/C16H15FN4O2S/c1-12-2-7-15(8-16(12)17)24(22,23)20-14-5-3-13(4-6-14)9-21-11-18-10-19-21/h2-8,10-11,20H,9H2,1H3
InChIKeyJEJNWKDZUODZJV-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.57
Rot. Bonds5

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

3-fluoro-4-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide (PubChem CID 50841801) has the molecular formula C16H15FN4O2S and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
PubChem CID50841801
Molecular FormulaC16H15FN4O2S
Molecular Weight346.39 g/mol
Exact Mass346.09
IUPAC Name3-fluoro-4-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Cn3cncn3)cc2)cc1F
InChIInChI=1S/C16H15FN4O2S/c1-12-2-7-15(8-16(12)17)24(22,23)20-14-5-3-13(4-6-14)9-21-11-18-10-19-21/h2-8,10-11,20H,9H2,1H3
InChIKeyJEJNWKDZUODZJV-UHFFFAOYSA-N
XLogP2.57
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide (CID 50841801) is 3-fluoro-4-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(Cn3cncn3)cc2)cc1F.
What is the InChIKey of 3-fluoro-4-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
The InChIKey is JEJNWKDZUODZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2S/c1-12-2-7-15(8-16(12)17)24(22,23)20-14-5-3-13(4-6-14)9-21-11-18-10-19-21/h2-8,10-11,20H,9H2,1H3.
What are the key properties of 3-fluoro-4-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
3-fluoro-4-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide has a molecular weight of 346.39 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 50841801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).