(E)-1-(2,4-difluorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one

C18H13F2N3O2 — CID 141189353

IUPAC(E)-1-(2,4-difluorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C(\C(=O)c2ccc(F)cc2F)n2cncn2)cc1
InChIInChI=1S/C18H13F2N3O2/c1-25-14-5-2-12(3-6-14)8-17(23-11-21-10-22-23)18(24)15-7-4-13(19)9-16(15)20/h2-11H,1H3/b17-8+
InChIKeyYTPIMXUVVFPPPN-CAOOACKPSA-N
MW341.32 g/mol
LogP3.45
Rot. Bonds5

About (E)-1-(2,4-difluorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one

(E)-1-(2,4-difluorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one (PubChem CID 141189353) has the molecular formula C18H13F2N3O2 and a molecular weight of 341.32 g/mol. Its IUPAC name is (E)-1-(2,4-difluorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-difluorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
PubChem CID141189353
Molecular FormulaC18H13F2N3O2
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Name(E)-1-(2,4-difluorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C(\C(=O)c2ccc(F)cc2F)n2cncn2)cc1
InChIInChI=1S/C18H13F2N3O2/c1-25-14-5-2-12(3-6-14)8-17(23-11-21-10-22-23)18(24)15-7-4-13(19)9-16(15)20/h2-11H,1H3/b17-8+
InChIKeyYTPIMXUVVFPPPN-CAOOACKPSA-N
XLogP3.45
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 53.45
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

1-(2,4-difluorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 90719233
(Z)-1-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 7218890
1-[2-(2,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-enyl]-1,2,4-triazole
CID 54170362
1-(4-fluoro-2-pyrrolidin-1-ylphenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 123544967
(Z)-1-(4-fluorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 12881684
CID 11531699
CID 11531699
1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 54275673
(4-methoxyphenyl)-(1,2,4-triazol-1-yl)methanone
CID 694174
2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-4-methoxybenzoic acid
CID 175059906
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 4617419
(2,4-difluorophenyl)-[1-(1,2,4-triazol-1-yl)cyclopropyl]methanone
CID 139082217
[1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)prop-1-en-2-yl] acetate
CID 67818506

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-difluorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,4-difluorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one (CID 141189353) is (E)-1-(2,4-difluorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4-difluorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,4-difluorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one is COc1ccc(/C=C(\C(=O)c2ccc(F)cc2F)n2cncn2)cc1.
What is the InChIKey of (E)-1-(2,4-difluorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The InChIKey is YTPIMXUVVFPPPN-CAOOACKPSA-N. The full InChI is InChI=1S/C18H13F2N3O2/c1-25-14-5-2-12(3-6-14)8-17(23-11-21-10-22-23)18(24)15-7-4-13(19)9-16(15)20/h2-11H,1H3/b17-8+.
What are the key properties of (E)-1-(2,4-difluorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
(E)-1-(2,4-difluorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one has a molecular weight of 341.32 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-difluorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 141189353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).