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

C11H10ClF2N3O2 — CID 14392485

IUPAC2-(2-chloro-5-hydroxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1cc(Cl)c(-n2nc(C)n(C(F)F)c2=O)cc1O
InChIInChI=1S/C11H10ClF2N3O2/c1-5-3-7(12)8(4-9(5)18)17-11(19)16(10(13)14)6(2)15-17/h3-4,10,18H,1-2H3
InChIKeyXPZNXJXAIBHWNH-UHFFFAOYSA-N
MW289.67 g/mol
LogP2.40
Rot. Bonds2

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

2-(2-chloro-5-hydroxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 14392485) has the molecular formula C11H10ClF2N3O2 and a molecular weight of 289.67 g/mol. Its IUPAC name is 2-(2-chloro-5-hydroxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2-chloro-5-hydroxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID14392485
Molecular FormulaC11H10ClF2N3O2
Molecular Weight289.67 g/mol
Exact Mass289.04
IUPAC Name2-(2-chloro-5-hydroxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1cc(Cl)c(-n2nc(C)n(C(F)F)c2=O)cc1O
InChIInChI=1S/C11H10ClF2N3O2/c1-5-3-7(12)8(4-9(5)18)17-11(19)16(10(13)14)6(2)15-17/h3-4,10,18H,1-2H3
InChIKeyXPZNXJXAIBHWNH-UHFFFAOYSA-N
XLogP2.40
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.67
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dichloro-5-hydroxyphenyl)-4-difluoromethyl-4,5-dihydro-3-methyl-1,2,4-triazol-5(1H)-one
CID 13253747
1-(2,4-dichloro-5-hydroxyphenyl)-3-difluoromethyl-4,5-dihydro-4-methyl-1,2,4-triazol-5(1H)-one
CID 14392487
2-[4-chloro-5-(4-difluoromethyl-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl)-2-methylphenoxy]propionic acid
CID 14392500
4-[3-(Difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile
CID 15790130
1-(2-chloro-4-methyl-5-methoxyphenyl)-4-difluoromethyl-4,5-dihydro-3-methyl-1,2,4-triazol-5(1H)-one
CID 21274220
2-(2-Chloro-5-hydroxy-4-methylphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazolidin-3-one
CID 57017583
2-[(4-Amino-5-chloro-2-hydroxyphenyl)methyl]-5-phenyl-4-(trifluoromethyl)-1,2,4-triazol-3-one
CID 67571216
5-Chloro-2-hydroxy-4-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile
CID 141831165
5-Chloro-4-[4-ethyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-hydroxybenzonitrile
CID 153758597
5-Chloro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile
CID 134473865

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-hydroxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(2-chloro-5-hydroxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (CID 14392485) is 2-(2-chloro-5-hydroxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2-chloro-5-hydroxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2-chloro-5-hydroxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is Cc1cc(Cl)c(-n2nc(C)n(C(F)F)c2=O)cc1O.
What is the InChIKey of 2-(2-chloro-5-hydroxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is XPZNXJXAIBHWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2N3O2/c1-5-3-7(12)8(4-9(5)18)17-11(19)16(10(13)14)6(2)15-17/h3-4,10,18H,1-2H3.
What are the key properties of 2-(2-chloro-5-hydroxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
2-(2-chloro-5-hydroxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 289.67 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-hydroxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 14392485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).