4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]benzenesulfonamide

C15H13FN4O2S — CID 44577574

IUPAC4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]benzenesulfonamide
SMILESCc1cc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)ccc1F
InChIInChI=1S/C15H13FN4O2S/c1-10-8-11(2-7-14(10)16)15-9-20(19-18-15)12-3-5-13(6-4-12)23(17,21)22/h2-9H,1H3,(H2,17,21,22)
InChIKeyMLTJSHKDQQQOHN-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.03
Rot. Bonds3

About 4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]benzenesulfonamide

4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]benzenesulfonamide (PubChem CID 44577574) has the molecular formula C15H13FN4O2S and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]benzenesulfonamide
PubChem CID44577574
Molecular FormulaC15H13FN4O2S
Molecular Weight332.36 g/mol
Exact Mass332.07
IUPAC Name4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]benzenesulfonamide
SMILESCc1cc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)ccc1F
InChIInChI=1S/C15H13FN4O2S/c1-10-8-11(2-7-14(10)16)15-9-20(19-18-15)12-3-5-13(6-4-12)23(17,21)22/h2-9H,1H3,(H2,17,21,22)
InChIKeyMLTJSHKDQQQOHN-UHFFFAOYSA-N
XLogP2.03
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]benzenesulfonamide (CID 44577574) is 4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]benzenesulfonamide is Cc1cc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)ccc1F.
What is the InChIKey of 4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]benzenesulfonamide?
The InChIKey is MLTJSHKDQQQOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O2S/c1-10-8-11(2-7-14(10)16)15-9-20(19-18-15)12-3-5-13(6-4-12)23(17,21)22/h2-9H,1H3,(H2,17,21,22).
What are the key properties of 4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]benzenesulfonamide?
4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]benzenesulfonamide has a molecular weight of 332.36 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 44577574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).