ethyl (E)-3-[3-(2-aminophenyl)-1,2,4-triazol-1-yl]prop-2-enoate

C13H14N4O2 — CID 44589765

IUPACethyl (E)-3-[3-(2-aminophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/n1cnc(-c2ccccc2N)n1
InChIInChI=1S/C13H14N4O2/c1-2-19-12(18)7-8-17-9-15-13(16-17)10-5-3-4-6-11(10)14/h3-9H,2,14H2,1H3/b8-7+
InChIKeyPMTYRSVJRMNIIS-BQYQJAHWSA-N
MW258.28 g/mol
LogP1.56
Rot. Bonds4

About ethyl (E)-3-[3-(2-aminophenyl)-1,2,4-triazol-1-yl]prop-2-enoate

ethyl (E)-3-[3-(2-aminophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 44589765) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is ethyl (E)-3-[3-(2-aminophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-(2-aminophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID44589765
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Nameethyl (E)-3-[3-(2-aminophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/n1cnc(-c2ccccc2N)n1
InChIInChI=1S/C13H14N4O2/c1-2-19-12(18)7-8-17-9-15-13(16-17)10-5-3-4-6-11(10)14/h3-9H,2,14H2,1H3/b8-7+
InChIKeyPMTYRSVJRMNIIS-BQYQJAHWSA-N
XLogP1.56
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-[3-(2-aminophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 44589764
ethyl (Z)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386401
ethyl (Z)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 6474773
propan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386347
propan-2-yl (Z)-3-[3-(3-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503723
ethyl (E)-3-[5-(2-amino-5-chloro-phenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 6474774
propan-2-yl (Z)-3-[3-[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386289
ethyl (Z)-3-[3-(3-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386396
ethyl (E)-3-[3-(3-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503668
ethyl (E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503720
propan-2-yl (Z)-3-[3-[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503754
propan-2-yl (E)-3-[3-[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996389

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-(2-aminophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-(2-aminophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 44589765) is ethyl (E)-3-[3-(2-aminophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-(2-aminophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-(2-aminophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is CCOC(=O)/C=C/n1cnc(-c2ccccc2N)n1.
What is the InChIKey of ethyl (E)-3-[3-(2-aminophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is PMTYRSVJRMNIIS-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-2-19-12(18)7-8-17-9-15-13(16-17)10-5-3-4-6-11(10)14/h3-9H,2,14H2,1H3/b8-7+.
What are the key properties of ethyl (E)-3-[3-(2-aminophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
ethyl (E)-3-[3-(2-aminophenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 258.28 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-(2-aminophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 44589765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).