ethyl (E)-3-[2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)phenyl]prop-2-enoate

C14H13F3N4O2 — CID 19867091

IUPACethyl (E)-3-[2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(-n2cnnc2)cc(C(F)(F)F)c1N
InChIInChI=1S/C14H13F3N4O2/c1-2-23-12(22)4-3-9-5-10(21-7-19-20-8-21)6-11(13(9)18)14(15,16)17/h3-8H,2,18H2,1H3/b4-3+
InChIKeyKSJKJTIEARFOGE-ONEGZZNKSA-N
MW326.28 g/mol
LogP2.44
Rot. Bonds4

About ethyl (E)-3-[2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)phenyl]prop-2-enoate

ethyl (E)-3-[2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 19867091) has the molecular formula C14H13F3N4O2 and a molecular weight of 326.28 g/mol. Its IUPAC name is ethyl (E)-3-[2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID19867091
Molecular FormulaC14H13F3N4O2
Molecular Weight326.28 g/mol
Exact Mass326.10
IUPAC Nameethyl (E)-3-[2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(-n2cnnc2)cc(C(F)(F)F)c1N
InChIInChI=1S/C14H13F3N4O2/c1-2-23-12(22)4-3-9-5-10(21-7-19-20-8-21)6-11(13(9)18)14(15,16)17/h3-8H,2,18H2,1H3/b4-3+
InChIKeyKSJKJTIEARFOGE-ONEGZZNKSA-N
XLogP2.44
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 52.44
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 3-[2-amino-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 91009964
4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid
CID 169481061
ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 10825341
ethyl (E)-3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 140543607
ethyl (E)-3-[5-(1,2,4-triazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-enoate
CID 18975296
ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate
CID 169480433
ethyl (Z)-3-[4-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoate
CID 87973811
ethyl (E)-3-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 90442045
ethyl 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enoate
CID 90967171
ethyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoate
CID 169480857
ethyl (E)-3-(4-amino-5-bromo-3-pyridinyl)prop-2-enoate
CID 37030098
ethyl 3-(2-amino-4-fluorophenyl)prop-2-enoate
CID 169480131

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)phenyl]prop-2-enoate (CID 19867091) is ethyl (E)-3-[2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(-n2cnnc2)cc(C(F)(F)F)c1N.
What is the InChIKey of ethyl (E)-3-[2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is KSJKJTIEARFOGE-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H13F3N4O2/c1-2-23-12(22)4-3-9-5-10(21-7-19-20-8-21)6-11(13(9)18)14(15,16)17/h3-8H,2,18H2,1H3/b4-3+.
What are the key properties of ethyl (E)-3-[2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)phenyl]prop-2-enoate?
ethyl (E)-3-[2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 326.28 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 19867091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).