ethyl 5-(3-cyanophenyl)-1-methyl-1,2,4-triazole-3-carboxylate

C13H12N4O2 — CID 55182921

IUPACethyl 5-(3-cyanophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(C#N)c2)n(C)n1
InChIInChI=1S/C13H12N4O2/c1-3-19-13(18)11-15-12(17(2)16-11)10-6-4-5-9(7-10)8-14/h4-7H,3H2,1-2H3
InChIKeyIMDATIDNTACKJG-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.53
Rot. Bonds3

About ethyl 5-(3-cyanophenyl)-1-methyl-1,2,4-triazole-3-carboxylate

ethyl 5-(3-cyanophenyl)-1-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 55182921) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is ethyl 5-(3-cyanophenyl)-1-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-cyanophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
PubChem CID55182921
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Nameethyl 5-(3-cyanophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(C#N)c2)n(C)n1
InChIInChI=1S/C13H12N4O2/c1-3-19-13(18)11-15-12(17(2)16-11)10-6-4-5-9(7-10)8-14/h4-7H,3H2,1-2H3
InChIKeyIMDATIDNTACKJG-UHFFFAOYSA-N
XLogP1.53
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-(3-cyanophenyl)-1-methyl-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 ethyl 5-(3-cyanophenyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(3-cyanophenyl)-1-methyl-1,2,4-triazole-3-carboxylate (CID 55182921) is ethyl 5-(3-cyanophenyl)-1-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3-cyanophenyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3-cyanophenyl)-1-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(-c2cccc(C#N)c2)n(C)n1.
What is the InChIKey of ethyl 5-(3-cyanophenyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is IMDATIDNTACKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-3-19-13(18)11-15-12(17(2)16-11)10-6-4-5-9(7-10)8-14/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 5-(3-cyanophenyl)-1-methyl-1,2,4-triazole-3-carboxylate?
ethyl 5-(3-cyanophenyl)-1-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 256.26 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-cyanophenyl)-1-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 55182921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).