3-(4-ethanimidoylphenyl)-1-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]propan-1-one

C21H21FN4O — CID 58192575

IUPAC3-(4-ethanimidoylphenyl)-1-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]propan-1-one
SMILES[H]/N=C(\C)c1ccc(CCC(=O)c2nnn(Cc3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C21H21FN4O/c1-14(23)18-8-3-16(4-9-18)7-12-20(27)21-15(2)26(25-24-21)13-17-5-10-19(22)11-6-17/h3-6,8-11,23H,7,12-13H2,1-2H3/b23-14+
InChIKeyWIGGTRCAPIWQCR-OEAKJJBVSA-N
MW364.42 g/mol
LogP3.98
Rot. Bonds7

About 3-(4-ethanimidoylphenyl)-1-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]propan-1-one

3-(4-ethanimidoylphenyl)-1-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]propan-1-one (PubChem CID 58192575) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is 3-(4-ethanimidoylphenyl)-1-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-ethanimidoylphenyl)-1-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]propan-1-one
PubChem CID58192575
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC Name3-(4-ethanimidoylphenyl)-1-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]propan-1-one
SMILES[H]/N=C(\C)c1ccc(CCC(=O)c2nnn(Cc3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C21H21FN4O/c1-14(23)18-8-3-16(4-9-18)7-12-20(27)21-15(2)26(25-24-21)13-17-5-10-19(22)11-6-17/h3-6,8-11,23H,7,12-13H2,1-2H3/b23-14+
InChIKeyWIGGTRCAPIWQCR-OEAKJJBVSA-N
XLogP3.98
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethanimidoylphenyl)-1-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]propan-1-one?
The IUPAC name of 3-(4-ethanimidoylphenyl)-1-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]propan-1-one (CID 58192575) is 3-(4-ethanimidoylphenyl)-1-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]propan-1-one.
What is the SMILES notation for 3-(4-ethanimidoylphenyl)-1-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]propan-1-one?
The canonical SMILES for 3-(4-ethanimidoylphenyl)-1-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]propan-1-one is [H]/N=C(\C)c1ccc(CCC(=O)c2nnn(Cc3ccc(F)cc3)c2C)cc1.
What is the InChIKey of 3-(4-ethanimidoylphenyl)-1-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]propan-1-one?
The InChIKey is WIGGTRCAPIWQCR-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-14(23)18-8-3-16(4-9-18)7-12-20(27)21-15(2)26(25-24-21)13-17-5-10-19(22)11-6-17/h3-6,8-11,23H,7,12-13H2,1-2H3/b23-14+.
What are the key properties of 3-(4-ethanimidoylphenyl)-1-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]propan-1-one?
3-(4-ethanimidoylphenyl)-1-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]propan-1-one has a molecular weight of 364.42 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethanimidoylphenyl)-1-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]propan-1-one is sourced from PubChem (CID 58192575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).