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

C11H10FN5O2S — CID 63239132

IUPAC3-cyano-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1cnnc1CNS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C11H10FN5O2S/c1-17-7-14-16-11(17)6-15-20(18,19)9-2-3-10(12)8(4-9)5-13/h2-4,7,15H,6H2,1H3
InChIKeyBZYKRFYMEKRPPG-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.30
Rot. Bonds4

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

3-cyano-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 63239132) has the molecular formula C11H10FN5O2S and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-cyano-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID63239132
Molecular FormulaC11H10FN5O2S
Molecular Weight295.30 g/mol
Exact Mass295.05
IUPAC Name3-cyano-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1cnnc1CNS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C11H10FN5O2S/c1-17-7-14-16-11(17)6-15-20(18,19)9-2-3-10(12)8(4-9)5-13/h2-4,7,15H,6H2,1H3
InChIKeyBZYKRFYMEKRPPG-UHFFFAOYSA-N
XLogP0.30
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-cyano-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 63239132) is 3-cyano-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cn1cnnc1CNS(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 3-cyano-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is BZYKRFYMEKRPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN5O2S/c1-17-7-14-16-11(17)6-15-20(18,19)9-2-3-10(12)8(4-9)5-13/h2-4,7,15H,6H2,1H3.
What are the key properties of 3-cyano-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
3-cyano-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 295.30 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 63239132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).