(3-cyano-3,3-diphenylpropyl) 5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylate

C27H24N4O2 — CID 166209684

IUPAC(3-cyano-3,3-diphenylpropyl) 5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylate
SMILESCCc1nc(C(=O)OCCC(C#N)(c2ccccc2)c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C27H24N4O2/c1-2-24-29-25(30-31(24)23-16-10-5-11-17-23)26(32)33-19-18-27(20-28,21-12-6-3-7-13-21)22-14-8-4-9-15-22/h3-17H,2,18-19H2,1H3
InChIKeyUTBIBOUDMNQSJT-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.89
Rot. Bonds8

About (3-cyano-3,3-diphenylpropyl) 5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylate

(3-cyano-3,3-diphenylpropyl) 5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylate (PubChem CID 166209684) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is (3-cyano-3,3-diphenylpropyl) 5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name(3-cyano-3,3-diphenylpropyl) 5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylate
PubChem CID166209684
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name(3-cyano-3,3-diphenylpropyl) 5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylate
SMILESCCc1nc(C(=O)OCCC(C#N)(c2ccccc2)c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C27H24N4O2/c1-2-24-29-25(30-31(24)23-16-10-5-11-17-23)26(32)33-19-18-27(20-28,21-12-6-3-7-13-21)22-14-8-4-9-15-22/h3-17H,2,18-19H2,1H3
InChIKeyUTBIBOUDMNQSJT-UHFFFAOYSA-N
XLogP4.89
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3-cyano-3,3-diphenylpropyl) 5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylate 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 (3-cyano-3,3-diphenylpropyl) 5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of (3-cyano-3,3-diphenylpropyl) 5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylate (CID 166209684) is (3-cyano-3,3-diphenylpropyl) 5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for (3-cyano-3,3-diphenylpropyl) 5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for (3-cyano-3,3-diphenylpropyl) 5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylate is CCc1nc(C(=O)OCCC(C#N)(c2ccccc2)c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of (3-cyano-3,3-diphenylpropyl) 5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is UTBIBOUDMNQSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-2-24-29-25(30-31(24)23-16-10-5-11-17-23)26(32)33-19-18-27(20-28,21-12-6-3-7-13-21)22-14-8-4-9-15-22/h3-17H,2,18-19H2,1H3.
What are the key properties of (3-cyano-3,3-diphenylpropyl) 5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylate?
(3-cyano-3,3-diphenylpropyl) 5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 436.52 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-3,3-diphenylpropyl) 5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 166209684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).