2-(2-chloro-5-methoxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

C12H12ClF2N3O2 — CID 21274220

IUPAC2-(2-chloro-5-methoxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCOc1cc(-n2nc(C)n(C(F)F)c2=O)c(Cl)cc1C
InChIInChI=1S/C12H12ClF2N3O2/c1-6-4-8(13)9(5-10(6)20-3)18-12(19)17(11(14)15)7(2)16-18/h4-5,11H,1-3H3
InChIKeyOPDRNXVVUUEMRF-UHFFFAOYSA-N
MW303.70 g/mol
LogP2.71
Rot. Bonds3

About 2-(2-chloro-5-methoxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

2-(2-chloro-5-methoxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 21274220) has the molecular formula C12H12ClF2N3O2 and a molecular weight of 303.70 g/mol. Its IUPAC name is 2-(2-chloro-5-methoxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2-chloro-5-methoxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID21274220
Molecular FormulaC12H12ClF2N3O2
Molecular Weight303.70 g/mol
Exact Mass303.06
IUPAC Name2-(2-chloro-5-methoxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCOc1cc(-n2nc(C)n(C(F)F)c2=O)c(Cl)cc1C
InChIInChI=1S/C12H12ClF2N3O2/c1-6-4-8(13)9(5-10(6)20-3)18-12(19)17(11(14)15)7(2)16-18/h4-5,11H,1-3H3
InChIKeyOPDRNXVVUUEMRF-UHFFFAOYSA-N
XLogP2.71
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.70
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methoxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(2-chloro-5-methoxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (CID 21274220) is 2-(2-chloro-5-methoxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2-chloro-5-methoxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2-chloro-5-methoxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is COc1cc(-n2nc(C)n(C(F)F)c2=O)c(Cl)cc1C.
What is the InChIKey of 2-(2-chloro-5-methoxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is OPDRNXVVUUEMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2N3O2/c1-6-4-8(13)9(5-10(6)20-3)18-12(19)17(11(14)15)7(2)16-18/h4-5,11H,1-3H3.
What are the key properties of 2-(2-chloro-5-methoxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
2-(2-chloro-5-methoxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 303.70 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methoxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 21274220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).