1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one

C19H16FN3O — CID 76543911

IUPAC1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCc1c(C(=O)C=Cc2ccc(F)cc2)nnn1Cc1ccccc1
InChIInChI=1S/C19H16FN3O/c1-14-19(18(24)12-9-15-7-10-17(20)11-8-15)21-22-23(14)13-16-5-3-2-4-6-16/h2-12H,13H2,1H3
InChIKeyMCBSCOVDCOQMDH-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.67
Rot. Bonds5

About 1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one

1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 76543911) has the molecular formula C19H16FN3O and a molecular weight of 321.36 g/mol. Its IUPAC name is 1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID76543911
Molecular FormulaC19H16FN3O
Molecular Weight321.36 g/mol
Exact Mass321.13
IUPAC Name1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCc1c(C(=O)C=Cc2ccc(F)cc2)nnn1Cc1ccccc1
InChIInChI=1S/C19H16FN3O/c1-14-19(18(24)12-9-15-7-10-17(20)11-8-15)21-22-23(14)13-16-5-3-2-4-6-16/h2-12H,13H2,1H3
InChIKeyMCBSCOVDCOQMDH-UHFFFAOYSA-N
XLogP3.67
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]prop-2-en-1-one
CID 139051728
(E)-3-(4-fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]prop-2-en-1-one
CID 139051727
(E)-N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 19335694
ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
1-benzyl-5-methyl-4-prop-1-en-2-yltriazole
CID 134911995
ethyl 1-benzyl-5-[(E)-2-(4-chlorophenyl)ethenyl]triazole-4-carboxylate
CID 164668332
5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 53366340
1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 2794828
1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 55030141
(E)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-3-phenylprop-2-en-1-one
CID 175670593
1-[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122117353
1-benzyl-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603124

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one (CID 76543911) is 1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one is Cc1c(C(=O)C=Cc2ccc(F)cc2)nnn1Cc1ccccc1.
What is the InChIKey of 1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is MCBSCOVDCOQMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O/c1-14-19(18(24)12-9-15-7-10-17(20)11-8-15)21-22-23(14)13-16-5-3-2-4-6-16/h2-12H,13H2,1H3.
What are the key properties of 1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 321.36 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 76543911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).