1-[3-(3-fluorophenyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

C15H10FN3O3 — CID 69138357

IUPAC1-[3-(3-fluorophenyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1ncn[nH]1)c1occc1-c1cccc(F)c1
InChIInChI=1S/C15H10FN3O3/c16-10-3-1-2-9(6-10)11-4-5-22-14(11)12(20)7-13(21)15-17-8-18-19-15/h1-8,21H,(H,17,18,19)
InChIKeyJWOOMFVDZPFWPR-UHFFFAOYSA-N
MW299.26 g/mol
LogP2.99
Rot. Bonds4

About 1-[3-(3-fluorophenyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

1-[3-(3-fluorophenyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69138357) has the molecular formula C15H10FN3O3 and a molecular weight of 299.26 g/mol. Its IUPAC name is 1-[3-(3-fluorophenyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(3-fluorophenyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69138357
Molecular FormulaC15H10FN3O3
Molecular Weight299.26 g/mol
Exact Mass299.07
IUPAC Name1-[3-(3-fluorophenyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1ncn[nH]1)c1occc1-c1cccc(F)c1
InChIInChI=1S/C15H10FN3O3/c16-10-3-1-2-9(6-10)11-4-5-22-14(11)12(20)7-13(21)15-17-8-18-19-15/h1-8,21H,(H,17,18,19)
InChIKeyJWOOMFVDZPFWPR-UHFFFAOYSA-N
XLogP2.99
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluorophenyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[3-(3-fluorophenyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69138357) is 1-[3-(3-fluorophenyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[3-(3-fluorophenyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[3-(3-fluorophenyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1ncn[nH]1)c1occc1-c1cccc(F)c1.
What is the InChIKey of 1-[3-(3-fluorophenyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is JWOOMFVDZPFWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3O3/c16-10-3-1-2-9(6-10)11-4-5-22-14(11)12(20)7-13(21)15-17-8-18-19-15/h1-8,21H,(H,17,18,19).
What are the key properties of 1-[3-(3-fluorophenyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
1-[3-(3-fluorophenyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 299.26 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluorophenyl)furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69138357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).