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

C13H9ClF3N3O2 — CID 14625155

IUPAC2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-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/C13H9ClF3N3O2/c1-3-4-22-11-6-10(9(15)5-8(11)14)20-13(21)19(12(16)17)7(2)18-20/h1,5-6,12H,4H2,2H3
InChIKeyOFYBWDZMFWWGKJ-UHFFFAOYSA-N
MW331.68 g/mol
LogP2.54
Rot. Bonds4

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

2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 14625155) has the molecular formula C13H9ClF3N3O2 and a molecular weight of 331.68 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID14625155
Molecular FormulaC13H9ClF3N3O2
Molecular Weight331.68 g/mol
Exact Mass331.03
IUPAC Name2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-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/C13H9ClF3N3O2/c1-3-4-22-11-6-10(9(15)5-8(11)14)20-13(21)19(12(16)17)7(2)18-20/h1,5-6,12H,4H2,2H3
InChIKeyOFYBWDZMFWWGKJ-UHFFFAOYSA-N
XLogP2.54
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.68
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (CID 14625155) is 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-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-ynoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is OFYBWDZMFWWGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O2/c1-3-4-22-11-6-10(9(15)5-8(11)14)20-13(21)19(12(16)17)7(2)18-20/h1,5-6,12H,4H2,2H3.
What are the key properties of 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 331.68 g/mol, XLogP of 2.54, 4 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-ynoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 14625155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).