2-cyano-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorobenzenesulfonamide

C12H12FN5O2S — CID 103833478

IUPAC2-cyano-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorobenzenesulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1cccc(F)c1C#N
InChIInChI=1S/C12H12FN5O2S/c1-2-18-8-15-17-12(18)7-16-21(19,20)11-5-3-4-10(13)9(11)6-14/h3-5,8,16H,2,7H2,1H3
InChIKeyNWFBBGILSPQUPR-UHFFFAOYSA-N
MW309.33 g/mol
LogP0.79
Rot. Bonds5

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

2-cyano-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorobenzenesulfonamide (PubChem CID 103833478) has the molecular formula C12H12FN5O2S and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-cyano-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorobenzenesulfonamide
PubChem CID103833478
Molecular FormulaC12H12FN5O2S
Molecular Weight309.33 g/mol
Exact Mass309.07
IUPAC Name2-cyano-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorobenzenesulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1cccc(F)c1C#N
InChIInChI=1S/C12H12FN5O2S/c1-2-18-8-15-17-12(18)7-16-21(19,20)11-5-3-4-10(13)9(11)6-14/h3-5,8,16H,2,7H2,1H3
InChIKeyNWFBBGILSPQUPR-UHFFFAOYSA-N
XLogP0.79
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorobenzenesulfonamide?
The IUPAC name of 2-cyano-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorobenzenesulfonamide (CID 103833478) is 2-cyano-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 2-cyano-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 2-cyano-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorobenzenesulfonamide is CCn1cnnc1CNS(=O)(=O)c1cccc(F)c1C#N.
What is the InChIKey of 2-cyano-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorobenzenesulfonamide?
The InChIKey is NWFBBGILSPQUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O2S/c1-2-18-8-15-17-12(18)7-16-21(19,20)11-5-3-4-10(13)9(11)6-14/h3-5,8,16H,2,7H2,1H3.
What are the key properties of 2-cyano-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorobenzenesulfonamide?
2-cyano-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorobenzenesulfonamide has a molecular weight of 309.33 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 103833478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).