4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]benzonitrile

C19H15FN4O2S — CID 71861082

IUPAC4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]benzonitrile
SMILESN#Cc1ccc(CS(=O)(=O)c2nnc(-c3ccccc3F)n2C2CC2)cc1
InChIInChI=1S/C19H15FN4O2S/c20-17-4-2-1-3-16(17)18-22-23-19(24(18)15-9-10-15)27(25,26)12-14-7-5-13(11-21)6-8-14/h1-8,15H,9-10,12H2
InChIKeyAEAOCIQMQOQUFA-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.26
Rot. Bonds5

About 4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]benzonitrile

4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]benzonitrile (PubChem CID 71861082) has the molecular formula C19H15FN4O2S and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]benzonitrile
PubChem CID71861082
Molecular FormulaC19H15FN4O2S
Molecular Weight382.42 g/mol
Exact Mass382.09
IUPAC Name4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]benzonitrile
SMILESN#Cc1ccc(CS(=O)(=O)c2nnc(-c3ccccc3F)n2C2CC2)cc1
InChIInChI=1S/C19H15FN4O2S/c20-17-4-2-1-3-16(17)18-22-23-19(24(18)15-9-10-15)27(25,26)12-14-7-5-13(11-21)6-8-14/h1-8,15H,9-10,12H2
InChIKeyAEAOCIQMQOQUFA-UHFFFAOYSA-N
XLogP3.26
TPSA88.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]benzonitrile?
The IUPAC name of 4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]benzonitrile (CID 71861082) is 4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]benzonitrile is N#Cc1ccc(CS(=O)(=O)c2nnc(-c3ccccc3F)n2C2CC2)cc1.
What is the InChIKey of 4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]benzonitrile?
The InChIKey is AEAOCIQMQOQUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O2S/c20-17-4-2-1-3-16(17)18-22-23-19(24(18)15-9-10-15)27(25,26)12-14-7-5-13(11-21)6-8-14/h1-8,15H,9-10,12H2.
What are the key properties of 4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]benzonitrile?
4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]benzonitrile has a molecular weight of 382.42 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 71861082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).