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

C9H8ClN3O — CID 135578186

IUPAC2-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C9H8ClN3O/c1-6-11-9(14)13(12-6)8-4-2-7(10)3-5-8/h2-5H,1H3,(H,11,12,14)
InChIKeyCMCHJOMWXMRIDO-UHFFFAOYSA-N
MW209.64 g/mol
LogP1.52
Rot. Bonds1

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

2-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-one (PubChem CID 135578186) has the molecular formula C9H8ClN3O and a molecular weight of 209.64 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-one
PubChem CID135578186
Molecular FormulaC9H8ClN3O
Molecular Weight209.64 g/mol
Exact Mass209.04
IUPAC Name2-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C9H8ClN3O/c1-6-11-9(14)13(12-6)8-4-2-7(10)3-5-8/h2-5H,1H3,(H,11,12,14)
InChIKeyCMCHJOMWXMRIDO-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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-one (CID 135578186) is 2-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-one is Cc1nn(-c2ccc(Cl)cc2)c(=O)[nH]1.
What is the InChIKey of 2-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is CMCHJOMWXMRIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O/c1-6-11-9(14)13(12-6)8-4-2-7(10)3-5-8/h2-5H,1H3,(H,11,12,14).
What are the key properties of 2-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-one?
2-(4-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-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135578186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).