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

C36H26F4N6O2 — CID 139051727

IUPAC(E)-3-(4-fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2ccc(F)cc2)nnn1-c1ccc(F)cc1.Cc1c(C(=O)/C=C/c2ccc(F)cc2)nnn1-c1ccc(F)cc1
InChIInChI=1S/2C18H13F2N3O/c2*1-12-18(17(24)11-4-13-2-5-14(19)6-3-13)21-22-23(12)16-9-7-15(20)8-10-16/h2*2-11H,1H3/b2*11-4+
InChIKeyAWTSNMKQADUPPT-YUGGBWAWSA-N
MW650.64 g/mol
LogP7.50
Rot. Bonds8

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

(E)-3-(4-fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]prop-2-en-1-one (PubChem CID 139051727) has the molecular formula C36H26F4N6O2 and a molecular weight of 650.64 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]prop-2-en-1-one
PubChem CID139051727
Molecular FormulaC36H26F4N6O2
Molecular Weight650.64 g/mol
Exact Mass650.21
IUPAC Name(E)-3-(4-fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2ccc(F)cc2)nnn1-c1ccc(F)cc1.Cc1c(C(=O)/C=C/c2ccc(F)cc2)nnn1-c1ccc(F)cc1
InChIInChI=1S/2C18H13F2N3O/c2*1-12-18(17(24)11-4-13-2-5-14(19)6-3-13)21-22-23(12)16-9-7-15(20)8-10-16/h2*2-11H,1H3/b2*11-4+
InChIKeyAWTSNMKQADUPPT-YUGGBWAWSA-N
XLogP7.50
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.64
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)-1-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one
CID 46198197
1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 76543911
(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 49311840
N-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 2150259
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 48837001
1-(4-fluorophenyl)-5-methyl-N-(2-methylphenyl)triazole-4-carboxamide
CID 6464147
N-(4-chlorophenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 2141048
1-(4-fluorophenyl)-5-methyl-N-(2-methylsulfanylethyl)triazole-4-carboxamide
CID 86928675
1-(4-fluorophenyl)-5-methyl-N-[(4-methylpiperidin-4-yl)methyl]triazole-4-carboxamide
CID 167875511
1-(4-bromophenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858215
N-[(1S)-1-(4-fluorophenyl)ethyl]-5-methyl-1-phenyltriazole-4-carboxamide
CID 27261462

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]prop-2-en-1-one (CID 139051727) is (E)-3-(4-fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]prop-2-en-1-one is Cc1c(C(=O)/C=C/c2ccc(F)cc2)nnn1-c1ccc(F)cc1.Cc1c(C(=O)/C=C/c2ccc(F)cc2)nnn1-c1ccc(F)cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]prop-2-en-1-one?
The InChIKey is AWTSNMKQADUPPT-YUGGBWAWSA-N. The full InChI is InChI=1S/2C18H13F2N3O/c2*1-12-18(17(24)11-4-13-2-5-14(19)6-3-13)21-22-23(12)16-9-7-15(20)8-10-16/h2*2-11H,1H3/b2*11-4+.
What are the key properties of (E)-3-(4-fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]prop-2-en-1-one?
(E)-3-(4-fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]prop-2-en-1-one has a molecular weight of 650.64 g/mol, XLogP of 7.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 139051727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).