ethyl 2-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzoate

C12H11N5O2 — CID 115546816

IUPACethyl 2-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzoate
SMILESCCOC(=O)c1cccc(-n2cnc(C#N)n2)c1N
InChIInChI=1S/C12H11N5O2/c1-2-19-12(18)8-4-3-5-9(11(8)14)17-7-15-10(6-13)16-17/h3-5,7H,2,14H2,1H3
InChIKeyVFSQYCNUNXXMBX-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.90
Rot. Bonds3

About ethyl 2-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzoate

ethyl 2-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzoate (PubChem CID 115546816) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is ethyl 2-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzoate
PubChem CID115546816
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC Nameethyl 2-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzoate
SMILESCCOC(=O)c1cccc(-n2cnc(C#N)n2)c1N
InChIInChI=1S/C12H11N5O2/c1-2-19-12(18)8-4-3-5-9(11(8)14)17-7-15-10(6-13)16-17/h3-5,7H,2,14H2,1H3
InChIKeyVFSQYCNUNXXMBX-UHFFFAOYSA-N
XLogP0.90
TPSA106.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-2-(3-cyano-1,2,4-triazol-1-yl)benzoate
CID 112579503
ethyl 2-amino-3-(azocan-1-yl)benzoate
CID 115544638
ethyl 2-amino-3-(benzotriazol-1-yl)benzoate
CID 115546749
ethyl 3-chloro-2-cyanobenzoate
CID 14696600
2-(7-ethoxycarbonylbenzimidazol-1-yl)acetic acid
CID 69266659
ethyl 2-amino-3-(2,6-dimethylthiomorpholin-4-yl)benzoate
CID 115546254
ethyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)benzoate
CID 114539655
ethyl 2-amino-3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)benzoate
CID 115546031
ethyl 2-amino-3-(5-oxo-1,4-diazepan-1-yl)benzoate
CID 115546025
ethyl 2-amino-3-(2-methylpyrrolidin-1-yl)benzoate
CID 115544087
ethyl 2-amino-3-propylbenzoate
CID 60835647
ethyl 1-(2-cyano-3-methylphenyl)imidazole-4-carboxylate
CID 114203796

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzoate?
The IUPAC name of ethyl 2-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzoate (CID 115546816) is ethyl 2-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for ethyl 2-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for ethyl 2-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzoate is CCOC(=O)c1cccc(-n2cnc(C#N)n2)c1N.
What is the InChIKey of ethyl 2-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzoate?
The InChIKey is VFSQYCNUNXXMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c1-2-19-12(18)8-4-3-5-9(11(8)14)17-7-15-10(6-13)16-17/h3-5,7H,2,14H2,1H3.
What are the key properties of ethyl 2-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzoate?
ethyl 2-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzoate has a molecular weight of 257.25 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 115546816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).