3-(4-chlorophenyl)-6-methyl-4H-1,2,4-triazin-5-one

C10H8ClN3O — CID 135472873

IUPAC3-(4-chlorophenyl)-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(-c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C10H8ClN3O/c1-6-10(15)12-9(14-13-6)7-2-4-8(11)5-3-7/h2-5H,1H3,(H,12,14,15)
InChIKeyBHFWVAOPSUWYHS-UHFFFAOYSA-N
MW221.65 g/mol
LogP1.79
Rot. Bonds1

About 3-(4-chlorophenyl)-6-methyl-4H-1,2,4-triazin-5-one

3-(4-chlorophenyl)-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135472873) has the molecular formula C10H8ClN3O and a molecular weight of 221.65 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135472873
Molecular FormulaC10H8ClN3O
Molecular Weight221.65 g/mol
Exact Mass221.04
IUPAC Name3-(4-chlorophenyl)-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(-c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C10H8ClN3O/c1-6-10(15)12-9(14-13-6)7-2-4-8(11)5-3-7/h2-5H,1H3,(H,12,14,15)
InChIKeyBHFWVAOPSUWYHS-UHFFFAOYSA-N
XLogP1.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.65
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Methyl-3-phenyl-1,2,4-triazin-5-ol
CID 135472887
2-(4-Chlorophenyl)-6-methyl-4-pyrimidinol
CID 135473093
3-phenyl-6-(2-phenylvinyl)-1,2,4-triazin-5(2H)-one
CID 135445594
5-Butyl-2-(4-chlorophenyl)-6-methylpyrimidin-4(1H)-one
CID 135419066
3-phenyl-6-(2-phenylethenyl)-4H-1,2,4-triazin-5-one
CID 135492115
3-[3-(3-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-propan-2-ylpropanamide
CID 135872261
3-(4-chlorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 135872309
3-(4-chlorophenyl)-6-[3-oxo-3-(1-pyrrolidinyl)propyl]-1,2,4-triazin-5(2H)-one
CID 135922780
2-(4-chloro-3-fluorophenyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 55218177
2-(4-chlorophenyl)-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137179302
2-(4-chlorophenyl)-5-[(E)-prop-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 167011605
2-(3-chlorophenyl)-6-methylpyrimidin-4(3H)-one
CID 135459653

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(4-chlorophenyl)-6-methyl-4H-1,2,4-triazin-5-one (CID 135472873) is 3-(4-chlorophenyl)-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(4-chlorophenyl)-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(4-chlorophenyl)-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(-c2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of 3-(4-chlorophenyl)-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is BHFWVAOPSUWYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O/c1-6-10(15)12-9(14-13-6)7-2-4-8(11)5-3-7/h2-5H,1H3,(H,12,14,15).
What are the key properties of 3-(4-chlorophenyl)-6-methyl-4H-1,2,4-triazin-5-one?
3-(4-chlorophenyl)-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 221.65 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135472873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).