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

C12H11N5O2 — CID 112579503

IUPACethyl 3-amino-2-(3-cyano-1,2,4-triazol-1-yl)benzoate
SMILESCCOC(=O)c1cccc(N)c1-n1cnc(C#N)n1
InChIInChI=1S/C12H11N5O2/c1-2-19-12(18)8-4-3-5-9(14)11(8)17-7-15-10(6-13)16-17/h3-5,7H,2,14H2,1H3
InChIKeyDLAMNOBCUNQCKS-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.90
Rot. Bonds3

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

ethyl 3-amino-2-(3-cyano-1,2,4-triazol-1-yl)benzoate (PubChem CID 112579503) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is ethyl 3-amino-2-(3-cyano-1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-(3-cyano-1,2,4-triazol-1-yl)benzoate
PubChem CID112579503
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC Nameethyl 3-amino-2-(3-cyano-1,2,4-triazol-1-yl)benzoate
SMILESCCOC(=O)c1cccc(N)c1-n1cnc(C#N)n1
InChIInChI=1S/C12H11N5O2/c1-2-19-12(18)8-4-3-5-9(14)11(8)17-7-15-10(6-13)16-17/h3-5,7H,2,14H2,1H3
InChIKeyDLAMNOBCUNQCKS-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzoate
CID 115546816
ethyl 3-amino-2-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate
CID 112579471
2-(7-ethoxycarbonylbenzimidazol-1-yl)acetic acid
CID 69266659
ethyl 3-amino-2-fluorobenzoate
CID 46311258
ethyl 3-amino-2-hydroxybenzoate;hydrochloride
CID 117046540
ethyl 3-amino-2-(4-ethylpiperidin-1-yl)benzoate
CID 115934299
ethyl 2-amino-6-cyanobenzoate
CID 91873808
1-(4-amino-3-ethoxyphenyl)-1,2,4-triazole-3-carbonitrile
CID 63677142
ethyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 115933779
ethyl 3-chloro-2-cyanobenzoate
CID 14696600
ethyl 3-amino-2-(3,3-diethylpyrrolidin-1-yl)benzoate
CID 115935311
ethyl 3-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoate
CID 103357703

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(3-cyano-1,2,4-triazol-1-yl)benzoate?
The IUPAC name of ethyl 3-amino-2-(3-cyano-1,2,4-triazol-1-yl)benzoate (CID 112579503) is ethyl 3-amino-2-(3-cyano-1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for ethyl 3-amino-2-(3-cyano-1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for ethyl 3-amino-2-(3-cyano-1,2,4-triazol-1-yl)benzoate is CCOC(=O)c1cccc(N)c1-n1cnc(C#N)n1.
What is the InChIKey of ethyl 3-amino-2-(3-cyano-1,2,4-triazol-1-yl)benzoate?
The InChIKey is DLAMNOBCUNQCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c1-2-19-12(18)8-4-3-5-9(14)11(8)17-7-15-10(6-13)16-17/h3-5,7H,2,14H2,1H3.
What are the key properties of ethyl 3-amino-2-(3-cyano-1,2,4-triazol-1-yl)benzoate?
ethyl 3-amino-2-(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 3-amino-2-(3-cyano-1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 112579503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).