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

C17H15N3O4 — CID 69138172

IUPAC3-hydroxy-1-[4-[(2-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCOc1ccccc1Cc1coc(C(=O)C=C(O)c2ncn[nH]2)c1
InChIInChI=1S/C17H15N3O4/c1-23-15-5-3-2-4-12(15)6-11-7-16(24-9-11)13(21)8-14(22)17-18-10-19-20-17/h2-5,7-10,22H,6H2,1H3,(H,18,19,20)
InChIKeySARBTCSGPJZYGU-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.78
Rot. Bonds6

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

3-hydroxy-1-[4-[(2-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69138172) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-hydroxy-1-[4-[(2-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-1-[4-[(2-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69138172
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name3-hydroxy-1-[4-[(2-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCOc1ccccc1Cc1coc(C(=O)C=C(O)c2ncn[nH]2)c1
InChIInChI=1S/C17H15N3O4/c1-23-15-5-3-2-4-12(15)6-11-7-16(24-9-11)13(21)8-14(22)17-18-10-19-20-17/h2-5,7-10,22H,6H2,1H3,(H,18,19,20)
InChIKeySARBTCSGPJZYGU-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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[4-[(2-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-[4-[(2-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69138172) is 3-hydroxy-1-[4-[(2-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-[4-[(2-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-[4-[(2-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is COc1ccccc1Cc1coc(C(=O)C=C(O)c2ncn[nH]2)c1.
What is the InChIKey of 3-hydroxy-1-[4-[(2-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is SARBTCSGPJZYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-23-15-5-3-2-4-12(15)6-11-7-16(24-9-11)13(21)8-14(22)17-18-10-19-20-17/h2-5,7-10,22H,6H2,1H3,(H,18,19,20).
What are the key properties of 3-hydroxy-1-[4-[(2-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
3-hydroxy-1-[4-[(2-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-[4-[(2-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69138172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).