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

C13H11F2N3O2 — CID 58503720

IUPACethyl (E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/n1cnc(-c2cc(F)cc(F)c2)n1
InChIInChI=1S/C13H11F2N3O2/c1-2-20-12(19)3-4-18-8-16-13(17-18)9-5-10(14)7-11(15)6-9/h3-8H,2H2,1H3/b4-3+
InChIKeySYPOKAQNAQDUMA-ONEGZZNKSA-N
MW279.25 g/mol
LogP2.26
Rot. Bonds4

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

ethyl (E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 58503720) has the molecular formula C13H11F2N3O2 and a molecular weight of 279.25 g/mol. Its IUPAC name is ethyl (E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID58503720
Molecular FormulaC13H11F2N3O2
Molecular Weight279.25 g/mol
Exact Mass279.08
IUPAC Nameethyl (E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/n1cnc(-c2cc(F)cc(F)c2)n1
InChIInChI=1S/C13H11F2N3O2/c1-2-20-12(19)3-4-18-8-16-13(17-18)9-5-10(14)7-11(15)6-9/h3-8H,2H2,1H3/b4-3+
InChIKeySYPOKAQNAQDUMA-ONEGZZNKSA-N
XLogP2.26
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 52.26
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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Related Compounds

ethyl (Z)-3-[3-(2-aminophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 44589764
(Z)-isopropyl 3-(3-(3-chlorophenyl)-1H-1,2,4-triazol-1-yl)acrylate
CID 53359060
propan-2-yl (Z)-3-[3-(4-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385819
ethyl (Z)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386401
tert-butyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503794
Propan-2-yl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
CID 86294336
ethyl (E)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 89748716
propan-2-yl (Z)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385867
cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385870
ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385917
oxetan-3-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386135
ethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386344

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 58503720) is ethyl (E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is CCOC(=O)/C=C/n1cnc(-c2cc(F)cc(F)c2)n1.
What is the InChIKey of ethyl (E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is SYPOKAQNAQDUMA-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H11F2N3O2/c1-2-20-12(19)3-4-18-8-16-13(17-18)9-5-10(14)7-11(15)6-9/h3-8H,2H2,1H3/b4-3+.
What are the key properties of ethyl (E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
ethyl (E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 279.25 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 58503720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).