[4-cyano-5-[3-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]triazol-2-yl]methyl benzoate

C24H16F3N5O2 — CID 122479121

IUPAC[4-cyano-5-[3-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]triazol-2-yl]methyl benzoate
SMILESCc1cc(-c2ccc(C(F)(F)F)nc2)cc(-c2nn(COC(=O)c3ccccc3)nc2C#N)c1
InChIInChI=1S/C24H16F3N5O2/c1-15-9-18(17-7-8-21(29-13-17)24(25,26)27)11-19(10-15)22-20(12-28)30-32(31-22)14-34-23(33)16-5-3-2-4-6-16/h2-11,13H,14H2,1H3
InChIKeyWJUXEVRGKUHQOI-UHFFFAOYSA-N
MW463.42 g/mol
LogP5.02
Rot. Bonds5

About [4-cyano-5-[3-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]triazol-2-yl]methyl benzoate

[4-cyano-5-[3-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]triazol-2-yl]methyl benzoate (PubChem CID 122479121) has the molecular formula C24H16F3N5O2 and a molecular weight of 463.42 g/mol. Its IUPAC name is [4-cyano-5-[3-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]triazol-2-yl]methyl benzoate.

Molecular Properties

Compound Name[4-cyano-5-[3-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]triazol-2-yl]methyl benzoate
PubChem CID122479121
Molecular FormulaC24H16F3N5O2
Molecular Weight463.42 g/mol
Exact Mass463.13
IUPAC Name[4-cyano-5-[3-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]triazol-2-yl]methyl benzoate
SMILESCc1cc(-c2ccc(C(F)(F)F)nc2)cc(-c2nn(COC(=O)c3ccccc3)nc2C#N)c1
InChIInChI=1S/C24H16F3N5O2/c1-15-9-18(17-7-8-21(29-13-17)24(25,26)27)11-19(10-15)22-20(12-28)30-32(31-22)14-34-23(33)16-5-3-2-4-6-16/h2-11,13H,14H2,1H3
InChIKeyWJUXEVRGKUHQOI-UHFFFAOYSA-N
XLogP5.02
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.42
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-cyano-5-[3-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]triazol-2-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-cyano-5-[3-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]triazol-2-yl]methyl benzoate?
The IUPAC name of [4-cyano-5-[3-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]triazol-2-yl]methyl benzoate (CID 122479121) is [4-cyano-5-[3-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]triazol-2-yl]methyl benzoate.
What is the SMILES notation for [4-cyano-5-[3-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]triazol-2-yl]methyl benzoate?
The canonical SMILES for [4-cyano-5-[3-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]triazol-2-yl]methyl benzoate is Cc1cc(-c2ccc(C(F)(F)F)nc2)cc(-c2nn(COC(=O)c3ccccc3)nc2C#N)c1.
What is the InChIKey of [4-cyano-5-[3-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]triazol-2-yl]methyl benzoate?
The InChIKey is WJUXEVRGKUHQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N5O2/c1-15-9-18(17-7-8-21(29-13-17)24(25,26)27)11-19(10-15)22-20(12-28)30-32(31-22)14-34-23(33)16-5-3-2-4-6-16/h2-11,13H,14H2,1H3.
What are the key properties of [4-cyano-5-[3-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]triazol-2-yl]methyl benzoate?
[4-cyano-5-[3-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]triazol-2-yl]methyl benzoate has a molecular weight of 463.42 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-5-[3-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]triazol-2-yl]methyl benzoate is sourced from PubChem (CID 122479121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).