ethyl (E)-3-[2-(4-butyltriazol-1-yl)-6-fluorophenyl]prop-2-enoate

C17H20FN3O2 — CID 132604450

IUPACethyl (E)-3-[2-(4-butyltriazol-1-yl)-6-fluorophenyl]prop-2-enoate
SMILESCCCCc1cn(-c2cccc(F)c2/C=C/C(=O)OCC)nn1
InChIInChI=1S/C17H20FN3O2/c1-3-5-7-13-12-21(20-19-13)16-9-6-8-15(18)14(16)10-11-17(22)23-4-2/h6,8-12H,3-5,7H2,1-2H3/b11-10+
InChIKeyKXILXJFDKZXMIB-ZHACJKMWSA-N
MW317.36 g/mol
LogP3.33
Rot. Bonds7

About ethyl (E)-3-[2-(4-butyltriazol-1-yl)-6-fluorophenyl]prop-2-enoate

ethyl (E)-3-[2-(4-butyltriazol-1-yl)-6-fluorophenyl]prop-2-enoate (PubChem CID 132604450) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is ethyl (E)-3-[2-(4-butyltriazol-1-yl)-6-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-(4-butyltriazol-1-yl)-6-fluorophenyl]prop-2-enoate
PubChem CID132604450
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Nameethyl (E)-3-[2-(4-butyltriazol-1-yl)-6-fluorophenyl]prop-2-enoate
SMILESCCCCc1cn(-c2cccc(F)c2/C=C/C(=O)OCC)nn1
InChIInChI=1S/C17H20FN3O2/c1-3-5-7-13-12-21(20-19-13)16-9-6-8-15(18)14(16)10-11-17(22)23-4-2/h6,8-12H,3-5,7H2,1-2H3/b11-10+
InChIKeyKXILXJFDKZXMIB-ZHACJKMWSA-N
XLogP3.33
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.33
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-[2-(4-butyltriazol-1-yl)-6-fluorophenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-(4-butyltriazol-1-yl)-6-fluorophenyl]prop-2-enoate (CID 132604450) is ethyl (E)-3-[2-(4-butyltriazol-1-yl)-6-fluorophenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-(4-butyltriazol-1-yl)-6-fluorophenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-(4-butyltriazol-1-yl)-6-fluorophenyl]prop-2-enoate is CCCCc1cn(-c2cccc(F)c2/C=C/C(=O)OCC)nn1.
What is the InChIKey of ethyl (E)-3-[2-(4-butyltriazol-1-yl)-6-fluorophenyl]prop-2-enoate?
The InChIKey is KXILXJFDKZXMIB-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-3-5-7-13-12-21(20-19-13)16-9-6-8-15(18)14(16)10-11-17(22)23-4-2/h6,8-12H,3-5,7H2,1-2H3/b11-10+.
What are the key properties of ethyl (E)-3-[2-(4-butyltriazol-1-yl)-6-fluorophenyl]prop-2-enoate?
ethyl (E)-3-[2-(4-butyltriazol-1-yl)-6-fluorophenyl]prop-2-enoate has a molecular weight of 317.36 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-(4-butyltriazol-1-yl)-6-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 132604450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).