3-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

C17H15N3O4 — CID 69138072

IUPAC3-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESCOc1ccc(Cc2ccoc2CC(=O)C(=O)c2ncn[nH]2)cc1
InChIInChI=1S/C17H15N3O4/c1-23-13-4-2-11(3-5-13)8-12-6-7-24-15(12)9-14(21)16(22)17-18-10-19-20-17/h2-7,10H,8-9H2,1H3,(H,18,19,20)
InChIKeyHNHKKIMGQCGSJJ-UHFFFAOYSA-N
MW325.32 g/mol
LogP1.99
Rot. Bonds7

About 3-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

3-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69138072) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69138072
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name3-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESCOc1ccc(Cc2ccoc2CC(=O)C(=O)c2ncn[nH]2)cc1
InChIInChI=1S/C17H15N3O4/c1-23-13-4-2-11(3-5-13)8-12-6-7-24-15(12)9-14(21)16(22)17-18-10-19-20-17/h2-7,10H,8-9H2,1H3,(H,18,19,20)
InChIKeyHNHKKIMGQCGSJJ-UHFFFAOYSA-N
XLogP1.99
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138681
3-[4-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138936
3-[3-(4-chlorophenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69139061
3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138919
3-[5-[(3-methoxyphenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69137990
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-[4-[(4-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69140222
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
(Z)-2-hydroxy-4-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-4-oxobut-2-enoic acid
CID 69139515
4-[4-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid
CID 91146907
3-(4-methoxyphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103716323
4-[(4-methoxyphenyl)methyl]-1,3-oxazole-5-carboxylic acid
CID 96598289

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69138072) is 3-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is COc1ccc(Cc2ccoc2CC(=O)C(=O)c2ncn[nH]2)cc1.
What is the InChIKey of 3-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is HNHKKIMGQCGSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-23-13-4-2-11(3-5-13)8-12-6-7-24-15(12)9-14(21)16(22)17-18-10-19-20-17/h2-7,10H,8-9H2,1H3,(H,18,19,20).
What are the key properties of 3-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione has a molecular weight of 325.32 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69138072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).