2-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

C13H11ClF3N3O2 — CID 14625157

IUPAC2-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESC=CCOc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl
InChIInChI=1S/C13H11ClF3N3O2/c1-3-4-22-11-6-10(9(15)5-8(11)14)20-13(21)19(12(16)17)7(2)18-20/h3,5-6,12H,1,4H2,2H3
InChIKeyDDNGFFXVCZUDNN-UHFFFAOYSA-N
MW333.70 g/mol
LogP3.09
Rot. Bonds5

About 2-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

2-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 14625157) has the molecular formula C13H11ClF3N3O2 and a molecular weight of 333.70 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID14625157
Molecular FormulaC13H11ClF3N3O2
Molecular Weight333.70 g/mol
Exact Mass333.05
IUPAC Name2-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESC=CCOc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl
InChIInChI=1S/C13H11ClF3N3O2/c1-3-4-22-11-6-10(9(15)5-8(11)14)20-13(21)19(12(16)17)7(2)18-20/h3,5-6,12H,1,4H2,2H3
InChIKeyDDNGFFXVCZUDNN-UHFFFAOYSA-N
XLogP3.09
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (CID 14625157) is 2-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is C=CCOc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl.
What is the InChIKey of 2-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is DDNGFFXVCZUDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O2/c1-3-4-22-11-6-10(9(15)5-8(11)14)20-13(21)19(12(16)17)7(2)18-20/h3,5-6,12H,1,4H2,2H3.
What are the key properties of 2-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
2-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 333.70 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 14625157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).