4-[3-(cyanomethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzenesulfonamide

C16H12FN5O3S — CID 10339295

IUPAC4-[3-(cyanomethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESN#CCOc1nc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C16H12FN5O3S/c17-12-3-1-11(2-4-12)15-20-16(25-10-9-18)21-22(15)13-5-7-14(8-6-13)26(19,23)24/h1-8H,10H2,(H2,19,23,24)
InChIKeyLJYQTLOBRUPMAS-UHFFFAOYSA-N
MW373.37 g/mol
LogP1.62
Rot. Bonds5

About 4-[3-(cyanomethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzenesulfonamide

4-[3-(cyanomethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzenesulfonamide (PubChem CID 10339295) has the molecular formula C16H12FN5O3S and a molecular weight of 373.37 g/mol. Its IUPAC name is 4-[3-(cyanomethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(cyanomethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzenesulfonamide
PubChem CID10339295
Molecular FormulaC16H12FN5O3S
Molecular Weight373.37 g/mol
Exact Mass373.06
IUPAC Name4-[3-(cyanomethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESN#CCOc1nc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C16H12FN5O3S/c17-12-3-1-11(2-4-12)15-20-16(25-10-9-18)21-22(15)13-5-7-14(8-6-13)26(19,23)24/h1-8H,10H2,(H2,19,23,24)
InChIKeyLJYQTLOBRUPMAS-UHFFFAOYSA-N
XLogP1.62
TPSA123.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyanomethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(cyanomethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzenesulfonamide (CID 10339295) is 4-[3-(cyanomethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(cyanomethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(cyanomethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzenesulfonamide is N#CCOc1nc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of 4-[3-(cyanomethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
The InChIKey is LJYQTLOBRUPMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O3S/c17-12-3-1-11(2-4-12)15-20-16(25-10-9-18)21-22(15)13-5-7-14(8-6-13)26(19,23)24/h1-8H,10H2,(H2,19,23,24).
What are the key properties of 4-[3-(cyanomethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
4-[3-(cyanomethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzenesulfonamide has a molecular weight of 373.37 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyanomethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10339295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).