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

C17H15N3O4 — CID 69139946

IUPAC3-hydroxy-1-[5-[(4-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCOc1ccc(Cc2ccc(C(=O)C=C(O)c3ncn[nH]3)o2)cc1
InChIInChI=1S/C17H15N3O4/c1-23-12-4-2-11(3-5-12)8-13-6-7-16(24-13)14(21)9-15(22)17-18-10-19-20-17/h2-7,9-10,22H,8H2,1H3,(H,18,19,20)
InChIKeyIRKYHYXDFMBWKG-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.78
Rot. Bonds6

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

3-hydroxy-1-[5-[(4-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69139946) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-hydroxy-1-[5-[(4-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-1-[5-[(4-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69139946
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name3-hydroxy-1-[5-[(4-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCOc1ccc(Cc2ccc(C(=O)C=C(O)c3ncn[nH]3)o2)cc1
InChIInChI=1S/C17H15N3O4/c1-23-12-4-2-11(3-5-12)8-13-6-7-16(24-13)14(21)9-15(22)17-18-10-19-20-17/h2-7,9-10,22H,8H2,1H3,(H,18,19,20)
InChIKeyIRKYHYXDFMBWKG-UHFFFAOYSA-N
XLogP2.78
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

1-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138476
3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138965
3-hydroxy-1-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138001
3-[5-[(3-methoxyphenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69137990
3-[4-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138681
(Z)-1-[5-(2,4-difluorophenyl)sulfanylfuran-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 22209646
3-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138072
(E)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(5-propyl-1H-1,2,4-triazol-3-yl)prop-2-en-1-one
CID 22209642
3-hydroxy-3-(1H-1,2,4-triazol-5-yl)-1-[4-[4-(trifluoromethyl)phenoxy]furan-2-yl]prop-2-en-1-one
CID 69140957
3-[4-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138936
(Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-pyrazin-2-ylprop-2-en-1-one
CID 6478848
3-hydroxy-1-[3-(3-methoxyphenyl)sulfanylfuran-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69140574

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[5-[(4-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-hydroxy-1-[5-[(4-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69139946) is 3-hydroxy-1-[5-[(4-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-hydroxy-1-[5-[(4-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-hydroxy-1-[5-[(4-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is COc1ccc(Cc2ccc(C(=O)C=C(O)c3ncn[nH]3)o2)cc1.
What is the InChIKey of 3-hydroxy-1-[5-[(4-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is IRKYHYXDFMBWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-23-12-4-2-11(3-5-12)8-13-6-7-16(24-13)14(21)9-15(22)17-18-10-19-20-17/h2-7,9-10,22H,8H2,1H3,(H,18,19,20).
What are the key properties of 3-hydroxy-1-[5-[(4-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
3-hydroxy-1-[5-[(4-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 325.32 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[5-[(4-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69139946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).