4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxo-N-(1H-1,2,4-triazol-5-yl)butanamide

C17H13FN4O4 — CID 91188078

IUPAC4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxo-N-(1H-1,2,4-triazol-5-yl)butanamide
SMILESO=C(CC(=O)c1ccc(Cc2ccc(F)cc2)o1)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C17H13FN4O4/c18-11-3-1-10(2-4-11)7-12-5-6-15(26-12)13(23)8-14(24)16(25)21-17-19-9-20-22-17/h1-6,9H,7-8H2,(H2,19,20,21,22,25)
InChIKeyOWVNIJFLVZXIMJ-UHFFFAOYSA-N
MW356.31 g/mol
LogP1.91
Rot. Bonds7

About 4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxo-N-(1H-1,2,4-triazol-5-yl)butanamide

4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxo-N-(1H-1,2,4-triazol-5-yl)butanamide (PubChem CID 91188078) has the molecular formula C17H13FN4O4 and a molecular weight of 356.31 g/mol. Its IUPAC name is 4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxo-N-(1H-1,2,4-triazol-5-yl)butanamide.

Molecular Properties

Compound Name4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxo-N-(1H-1,2,4-triazol-5-yl)butanamide
PubChem CID91188078
Molecular FormulaC17H13FN4O4
Molecular Weight356.31 g/mol
Exact Mass356.09
IUPAC Name4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxo-N-(1H-1,2,4-triazol-5-yl)butanamide
SMILESO=C(CC(=O)c1ccc(Cc2ccc(F)cc2)o1)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C17H13FN4O4/c18-11-3-1-10(2-4-11)7-12-5-6-15(26-12)13(23)8-14(24)16(25)21-17-19-9-20-22-17/h1-6,9H,7-8H2,(H2,19,20,21,22,25)
InChIKeyOWVNIJFLVZXIMJ-UHFFFAOYSA-N
XLogP1.91
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxobutanoic acid
CID 91404110
CID 90986043
CID 90986043
N-[(4-fluorophenyl)methyl]-N'-(1H-1,2,4-triazol-5-yl)oxamide
CID 108529871
1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-(methylamino)propan-1-one
CID 141277071
(Z)-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol
CID 20841532
4-(aminomethyl)-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 110463040
5-amino-N-(1H-1,2,4-triazol-5-yl)furan-2-carboxamide
CID 82344382
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-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138478
3-[4-[(4-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69140222
N-(2-ethoxyphenyl)-N'-(1H-1,2,4-triazol-5-yl)oxamide
CID 108529879
4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2-hydroxy-4-oxo-N-pyridin-2-ylbut-2-enamide
CID 69138597

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxo-N-(1H-1,2,4-triazol-5-yl)butanamide?
The IUPAC name of 4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxo-N-(1H-1,2,4-triazol-5-yl)butanamide (CID 91188078) is 4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxo-N-(1H-1,2,4-triazol-5-yl)butanamide.
What is the SMILES notation for 4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxo-N-(1H-1,2,4-triazol-5-yl)butanamide?
The canonical SMILES for 4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxo-N-(1H-1,2,4-triazol-5-yl)butanamide is O=C(CC(=O)c1ccc(Cc2ccc(F)cc2)o1)C(=O)Nc1ncn[nH]1.
What is the InChIKey of 4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxo-N-(1H-1,2,4-triazol-5-yl)butanamide?
The InChIKey is OWVNIJFLVZXIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O4/c18-11-3-1-10(2-4-11)7-12-5-6-15(26-12)13(23)8-14(24)16(25)21-17-19-9-20-22-17/h1-6,9H,7-8H2,(H2,19,20,21,22,25).
What are the key properties of 4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxo-N-(1H-1,2,4-triazol-5-yl)butanamide?
4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxo-N-(1H-1,2,4-triazol-5-yl)butanamide has a molecular weight of 356.31 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxo-N-(1H-1,2,4-triazol-5-yl)butanamide is sourced from PubChem (CID 91188078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).