ethyl 5-amino-1-[(2-cyanophenyl)methyl]triazole-4-carboxylate

C13H13N5O2 — CID 82222745

IUPACethyl 5-amino-1-[(2-cyanophenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccccc2C#N)c1N
InChIInChI=1S/C13H13N5O2/c1-2-20-13(19)11-12(15)18(17-16-11)8-10-6-4-3-5-9(10)7-14/h3-6H,2,8,15H2,1H3
InChIKeyGDJFAAISOVGBGD-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.96
Rot. Bonds4

About ethyl 5-amino-1-[(2-cyanophenyl)methyl]triazole-4-carboxylate

ethyl 5-amino-1-[(2-cyanophenyl)methyl]triazole-4-carboxylate (PubChem CID 82222745) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is ethyl 5-amino-1-[(2-cyanophenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[(2-cyanophenyl)methyl]triazole-4-carboxylate
PubChem CID82222745
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Nameethyl 5-amino-1-[(2-cyanophenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccccc2C#N)c1N
InChIInChI=1S/C13H13N5O2/c1-2-20-13(19)11-12(15)18(17-16-11)8-10-6-4-3-5-9(10)7-14/h3-6H,2,8,15H2,1H3
InChIKeyGDJFAAISOVGBGD-UHFFFAOYSA-N
XLogP0.96
TPSA106.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-1-benzyl-1H-1,2,3-triazole-4-carboxylic acid
CID 225434
ethyl 5-amino-1-benzyl-1H-1,2,3-triazole-4-carboxylate
CID 269896
methyl 5-amino-1-benzyl-1H-1,2,3-triazole-4-carboxylate
CID 1234753
ethyl 5-amino-1-p-tolyl-1H-1,2,3-triazole-4-carboxylate
CID 12699267
5-Amino-1-(3,5-bis-trifluoromethyl-benzyl)-1H-[1,2,3]triazole-4-carboxylic acid methyl ester
CID 86606538
ethyl 5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylate
CID 177220732
5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylic acid
CID 177220991
Methyl 5-amino-1-{[(2-methylphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxylate
CID 4610933
Methyl 5-amino-1-{[(4-ethylphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxylate
CID 4610934
Methyl 5-amino-1-[2-(2-ethylanilino)-2-oxoethyl]-1H-1,2,3-triazole-4-carboxylate
CID 4610935
Methyl 5-amino-1-{[(2,3-dimethylphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxylate
CID 4610937
Ethyl 1-benzyl-5-cyanotriazole-4-carboxylate
CID 134912440

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[(2-cyanophenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[(2-cyanophenyl)methyl]triazole-4-carboxylate (CID 82222745) is ethyl 5-amino-1-[(2-cyanophenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[(2-cyanophenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[(2-cyanophenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccccc2C#N)c1N.
What is the InChIKey of ethyl 5-amino-1-[(2-cyanophenyl)methyl]triazole-4-carboxylate?
The InChIKey is GDJFAAISOVGBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-2-20-13(19)11-12(15)18(17-16-11)8-10-6-4-3-5-9(10)7-14/h3-6H,2,8,15H2,1H3.
What are the key properties of ethyl 5-amino-1-[(2-cyanophenyl)methyl]triazole-4-carboxylate?
ethyl 5-amino-1-[(2-cyanophenyl)methyl]triazole-4-carboxylate has a molecular weight of 271.28 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[(2-cyanophenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 82222745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).