5-(difluoromethyl)-4-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-one

C13H11F2N3O2 — CID 134098006

IUPAC5-(difluoromethyl)-4-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-one
SMILESCn1c(C(F)F)nn(C(=O)/C=C/c2ccccc2)c1=O
InChIInChI=1S/C13H11F2N3O2/c1-17-12(11(14)15)16-18(13(17)20)10(19)8-7-9-5-3-2-4-6-9/h2-8,11H,1H3/b8-7+
InChIKeyPEVWCKHBCUVLRQ-BQYQJAHWSA-N
MW279.25 g/mol
LogP1.87
Rot. Bonds3

About 5-(difluoromethyl)-4-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-one

5-(difluoromethyl)-4-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-one (PubChem CID 134098006) has the molecular formula C13H11F2N3O2 and a molecular weight of 279.25 g/mol. Its IUPAC name is 5-(difluoromethyl)-4-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(difluoromethyl)-4-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-one
PubChem CID134098006
Molecular FormulaC13H11F2N3O2
Molecular Weight279.25 g/mol
Exact Mass279.08
IUPAC Name5-(difluoromethyl)-4-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-one
SMILESCn1c(C(F)F)nn(C(=O)/C=C/c2ccccc2)c1=O
InChIInChI=1S/C13H11F2N3O2/c1-17-12(11(14)15)16-18(13(17)20)10(19)8-7-9-5-3-2-4-6-9/h2-8,11H,1H3/b8-7+
InChIKeyPEVWCKHBCUVLRQ-BQYQJAHWSA-N
XLogP1.87
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-fluoro-1-phenylpent-1-en-3-one
CID 164677372
(E)-1-(3-methyl-2H-imidazol-1-yl)-3-phenylprop-2-en-1-one
CID 173453987
5-methyl-2-(3-phenylprop-2-enoyl)-4H-pyrazol-3-one
CID 131871012
1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one
CID 85352934
N-fluoro-3-phenyl-N-propan-2-ylprop-2-enamide
CID 54163690
(E)-1-(6-methylbenzimidazol-1-yl)-3-phenylprop-2-en-1-one
CID 122387047
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
1,4-diphenyl-3-[(E)-3-phenylprop-2-enoyl]imidazol-2-one
CID 53311379
difluoromethyl 3-phenylprop-2-enoate
CID 175215356
2-[2,4,6-trioxo-3,5-bis[2-(3-phenylprop-2-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-phenylprop-2-enoate
CID 89491265
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-4-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-(difluoromethyl)-4-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-one (CID 134098006) is 5-(difluoromethyl)-4-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(difluoromethyl)-4-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-(difluoromethyl)-4-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-one is Cn1c(C(F)F)nn(C(=O)/C=C/c2ccccc2)c1=O.
What is the InChIKey of 5-(difluoromethyl)-4-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-one?
The InChIKey is PEVWCKHBCUVLRQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H11F2N3O2/c1-17-12(11(14)15)16-18(13(17)20)10(19)8-7-9-5-3-2-4-6-9/h2-8,11H,1H3/b8-7+.
What are the key properties of 5-(difluoromethyl)-4-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-one?
5-(difluoromethyl)-4-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-one has a molecular weight of 279.25 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-4-methyl-2-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 134098006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).