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

C13H12N4O2 — CID 130299349

IUPACethyl 5-[(3-cyanophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(Cc2cccc(C#N)c2)n1
InChIInChI=1S/C13H12N4O2/c1-2-19-13(18)12-15-11(16-17-12)7-9-4-3-5-10(6-9)8-14/h3-6H,2,7H2,1H3,(H,15,16,17)
InChIKeyUUZWHFTXVGVUHL-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.44
Rot. Bonds4

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

ethyl 5-[(3-cyanophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate (PubChem CID 130299349) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is ethyl 5-[(3-cyanophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-cyanophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
PubChem CID130299349
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Nameethyl 5-[(3-cyanophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(Cc2cccc(C#N)c2)n1
InChIInChI=1S/C13H12N4O2/c1-2-19-13(18)12-15-11(16-17-12)7-9-4-3-5-10(6-9)8-14/h3-6H,2,7H2,1H3,(H,15,16,17)
InChIKeyUUZWHFTXVGVUHL-UHFFFAOYSA-N
XLogP1.44
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate
CID 63381559
5-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 90351403
ethyl 5-(3-cyanophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182921
ethyl 5-amino-1-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate
CID 62314775
ethyl 2-(3-cyanophenyl)-3-[(3-cyanophenyl)methoxy]-5-methylimidazole-4-carboxylate
CID 162654274
ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate
CID 70081034
ethyl 2-[6-cyano-2-[(3-cyanophenyl)methyl]benzimidazol-1-yl]propanoate
CID 70067979
ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169399882
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
ethyl 4-[3-(3-cyanophenyl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate
CID 71854891
N-[(2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-[(3-cyanophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 134266384
ethyl (2R,5S)-5-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate;hydrochloride
CID 168719738

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-cyanophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-[(3-cyanophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate (CID 130299349) is ethyl 5-[(3-cyanophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(3-cyanophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(3-cyanophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(Cc2cccc(C#N)c2)n1.
What is the InChIKey of ethyl 5-[(3-cyanophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is UUZWHFTXVGVUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-2-19-13(18)12-15-11(16-17-12)7-9-4-3-5-10(6-9)8-14/h3-6H,2,7H2,1H3,(H,15,16,17).
What are the key properties of ethyl 5-[(3-cyanophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-[(3-cyanophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 256.26 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-cyanophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 130299349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).