ethyl (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate

C13H11ClFN3O2 — CID 53386395

IUPACethyl (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\n1cnc(-c2cc(F)cc(Cl)c2)n1
InChIInChI=1S/C13H11ClFN3O2/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-
InChIKeyBAJXBZFRMXCBSA-ARJAWSKDSA-N
MW295.70 g/mol
LogP2.77
Rot. Bonds4

About ethyl (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate

ethyl (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 53386395) has the molecular formula C13H11ClFN3O2 and a molecular weight of 295.70 g/mol. Its IUPAC name is ethyl (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID53386395
Molecular FormulaC13H11ClFN3O2
Molecular Weight295.70 g/mol
Exact Mass295.05
IUPAC Nameethyl (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\n1cnc(-c2cc(F)cc(Cl)c2)n1
InChIInChI=1S/C13H11ClFN3O2/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-
InChIKeyBAJXBZFRMXCBSA-ARJAWSKDSA-N
XLogP2.77
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.70
LogP ≤ 52.77
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 (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 53386395) is ethyl (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is CCOC(=O)/C=C\n1cnc(-c2cc(F)cc(Cl)c2)n1.
What is the InChIKey of ethyl (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is BAJXBZFRMXCBSA-ARJAWSKDSA-N. The full InChI is InChI=1S/C13H11ClFN3O2/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 (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
ethyl (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 295.70 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 53386395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).