2-(2-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-one

C9H8ClN3O — CID 135578189

IUPAC2-(2-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccccc2Cl)c(=O)[nH]1
InChIInChI=1S/C9H8ClN3O/c1-6-11-9(14)13(12-6)8-5-3-2-4-7(8)10/h2-5H,1H3,(H,11,12,14)
InChIKeyJJEROODAUIVMLU-UHFFFAOYSA-N
MW209.64 g/mol
LogP1.52
Rot. Bonds1

About 2-(2-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-one

2-(2-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-one (PubChem CID 135578189) has the molecular formula C9H8ClN3O and a molecular weight of 209.64 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-one
PubChem CID135578189
Molecular FormulaC9H8ClN3O
Molecular Weight209.64 g/mol
Exact Mass209.04
IUPAC Name2-(2-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccccc2Cl)c(=O)[nH]1
InChIInChI=1S/C9H8ClN3O/c1-6-11-9(14)13(12-6)8-5-3-2-4-7(8)10/h2-5H,1H3,(H,11,12,14)
InChIKeyJJEROODAUIVMLU-UHFFFAOYSA-N
XLogP1.52
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.64
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Bicarbamimide, 2-(o-chlorophenyl)-3-methyl-
CID 215069
Urazole, 1-(o-chlorophenyl)-2-phenyl-
CID 3066027
3-(2-Chlorophenyl)-1-(cyclohexylideneamino)urea
CID 401532
N1,N4-bis(3-chlorophenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide
CID 11260051
3-([(3-Chlorophenyl)amino]methyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 135632987
N1,N4-bis(3-chlorophenyl)-3,6-dimethyl-1,2,4,5-tetrazine-1,4-dicarboxamide
CID 11281544
4-(2-Chlorophenyl)-1,1-dimethylsemicarbazide
CID 3357810
Carbantel Lauryl
CID 137321714
N~1~,N~4~-Bis(2-chlorophenyl)-3,6-dimethyl-1,2,4,5-tetrazine-1,4-dicarboxamide
CID 44271580
N~1~,N~4~-Bis(4-chlorophenyl)-3,6-dimethyl-1,2,4,5-tetrazine-1,4-dicarboxamide
CID 44271726
1-(2-Chlorophenyl)-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
CID 47075730
1-(2-chlorophenyl)-3-{2-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]ethyl}urea
CID 71793300

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(2-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-one (CID 135578189) is 2-(2-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-one is Cc1nn(-c2ccccc2Cl)c(=O)[nH]1.
What is the InChIKey of 2-(2-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is JJEROODAUIVMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O/c1-6-11-9(14)13(12-6)8-5-3-2-4-7(8)10/h2-5H,1H3,(H,11,12,14).
What are the key properties of 2-(2-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-one?
2-(2-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 209.64 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135578189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).