ethyl (E)-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]prop-2-enoate

C12H10F3N3O2 — CID 153453822

IUPACethyl (E)-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccn2c(C(F)(F)F)nnc2c1
InChIInChI=1S/C12H10F3N3O2/c1-2-20-10(19)4-3-8-5-6-18-9(7-8)16-17-11(18)12(13,14)15/h3-7H,2H2,1H3/b4-3+
InChIKeyKXNDCSYHMXEZAH-ONEGZZNKSA-N
MW285.23 g/mol
LogP2.32
Rot. Bonds3

About ethyl (E)-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]prop-2-enoate

ethyl (E)-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]prop-2-enoate (PubChem CID 153453822) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is ethyl (E)-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]prop-2-enoate
PubChem CID153453822
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Nameethyl (E)-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccn2c(C(F)(F)F)nnc2c1
InChIInChI=1S/C12H10F3N3O2/c1-2-20-10(19)4-3-8-5-6-18-9(7-8)16-17-11(18)12(13,14)15/h3-7H,2H2,1H3/b4-3+
InChIKeyKXNDCSYHMXEZAH-ONEGZZNKSA-N
XLogP2.32
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]prop-2-enoate (CID 153453822) is ethyl (E)-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccn2c(C(F)(F)F)nnc2c1.
What is the InChIKey of ethyl (E)-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]prop-2-enoate?
The InChIKey is KXNDCSYHMXEZAH-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c1-2-20-10(19)4-3-8-5-6-18-9(7-8)16-17-11(18)12(13,14)15/h3-7H,2H2,1H3/b4-3+.
What are the key properties of ethyl (E)-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]prop-2-enoate?
ethyl (E)-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]prop-2-enoate has a molecular weight of 285.23 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]prop-2-enoate is sourced from PubChem (CID 153453822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).