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

C19H16FN3O — CID 57498466

IUPAC(E)-1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2ccc(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/b12-9+
InChIKeyMCBSCOVDCOQMDH-FMIVXFBMSA-N
MW321.36 g/mol
LogP3.67
Rot. Bonds5

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

(E)-1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 57498466) has the molecular formula C19H16FN3O and a molecular weight of 321.36 g/mol. Its IUPAC name is (E)-1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID57498466
Molecular FormulaC19H16FN3O
Molecular Weight321.36 g/mol
Exact Mass321.13
IUPAC Name(E)-1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2ccc(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/b12-9+
InChIKeyMCBSCOVDCOQMDH-FMIVXFBMSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one (CID 57498466) is (E)-1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one is Cc1c(C(=O)/C=C/c2ccc(F)cc2)nnn1Cc1ccccc1.
What is the InChIKey of (E)-1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is MCBSCOVDCOQMDH-FMIVXFBMSA-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/b12-9+.
What are the key properties of (E)-1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
(E)-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 (E)-1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 57498466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).