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

C12H13F2N3O2 — CID 21274224

IUPAC4-(difluoromethyl)-2-(3-methoxy-4-methylphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCOc1cc(-n2nc(C)n(C(F)F)c2=O)ccc1C
InChIInChI=1S/C12H13F2N3O2/c1-7-4-5-9(6-10(7)19-3)17-12(18)16(11(13)14)8(2)15-17/h4-6,11H,1-3H3
InChIKeyPEBAHMHKPBOYEW-UHFFFAOYSA-N
MW269.25 g/mol
LogP2.05
Rot. Bonds3

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

4-(difluoromethyl)-2-(3-methoxy-4-methylphenyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 21274224) has the molecular formula C12H13F2N3O2 and a molecular weight of 269.25 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-(3-methoxy-4-methylphenyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(difluoromethyl)-2-(3-methoxy-4-methylphenyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID21274224
Molecular FormulaC12H13F2N3O2
Molecular Weight269.25 g/mol
Exact Mass269.10
IUPAC Name4-(difluoromethyl)-2-(3-methoxy-4-methylphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCOc1cc(-n2nc(C)n(C(F)F)c2=O)ccc1C
InChIInChI=1S/C12H13F2N3O2/c1-7-4-5-9(6-10(7)19-3)17-12(18)16(11(13)14)8(2)15-17/h4-6,11H,1-3H3
InChIKeyPEBAHMHKPBOYEW-UHFFFAOYSA-N
XLogP2.05
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-methoxyphenyl)-2,5-dimethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3835976
7-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134790800
4-(3-fluorophenyl)-2-(4-methoxybenzyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 1481930
6-Chloro-2-(4-cyano-2-fluoro-5-methoxyphenyl)-1,2,4-triazolo[4,3-a]pyridin-3(2H)-one
CID 12040795
4-(6-Chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-ynoxybenzonitrile
CID 12040827
4-(6-Chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-enoxybenzonitrile
CID 12040828
4-(Difluoromethyl)-2-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 13961778
[2-Cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] ethyl carbonate
CID 15790129
4-[3-(Difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile
CID 15790130
4-[4-[Dichloro(fluoro)methyl]sulfanyl-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-ethoxy-5-fluorobenzonitrile
CID 18948335
2-Ethoxy-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile
CID 18948337
5-Fluoro-2-methoxy-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile
CID 18948339

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-(3-methoxy-4-methylphenyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(difluoromethyl)-2-(3-methoxy-4-methylphenyl)-5-methyl-1,2,4-triazol-3-one (CID 21274224) is 4-(difluoromethyl)-2-(3-methoxy-4-methylphenyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(difluoromethyl)-2-(3-methoxy-4-methylphenyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(difluoromethyl)-2-(3-methoxy-4-methylphenyl)-5-methyl-1,2,4-triazol-3-one is COc1cc(-n2nc(C)n(C(F)F)c2=O)ccc1C.
What is the InChIKey of 4-(difluoromethyl)-2-(3-methoxy-4-methylphenyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is PEBAHMHKPBOYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O2/c1-7-4-5-9(6-10(7)19-3)17-12(18)16(11(13)14)8(2)15-17/h4-6,11H,1-3H3.
What are the key properties of 4-(difluoromethyl)-2-(3-methoxy-4-methylphenyl)-5-methyl-1,2,4-triazol-3-one?
4-(difluoromethyl)-2-(3-methoxy-4-methylphenyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 269.25 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-(3-methoxy-4-methylphenyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 21274224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).