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

C9H6ClN3O — CID 135518891

IUPAC6-(4-chlorophenyl)-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]cnnc1-c1ccc(Cl)cc1
InChIInChI=1S/C9H6ClN3O/c10-7-3-1-6(2-4-7)8-9(14)11-5-12-13-8/h1-5H,(H,11,12,14)
InChIKeyJLCZPDRWVRCNHU-UHFFFAOYSA-N
MW207.62 g/mol
LogP1.49
Rot. Bonds1

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

6-(4-chlorophenyl)-4H-1,2,4-triazin-5-one (PubChem CID 135518891) has the molecular formula C9H6ClN3O and a molecular weight of 207.62 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-4H-1,2,4-triazin-5-one
PubChem CID135518891
Molecular FormulaC9H6ClN3O
Molecular Weight207.62 g/mol
Exact Mass207.02
IUPAC Name6-(4-chlorophenyl)-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]cnnc1-c1ccc(Cl)cc1
InChIInChI=1S/C9H6ClN3O/c10-7-3-1-6(2-4-7)8-9(14)11-5-12-13-8/h1-5H,(H,11,12,14)
InChIKeyJLCZPDRWVRCNHU-UHFFFAOYSA-N
XLogP1.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.62
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(butylamino)-6-[(4-chlorophenyl)methyl]-2H-1,2,4-triazin-5-one
CID 135652277
AC1NP7L3
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2-(2,6-dichlorophenyl)-N-[(E)-hydrazinylidenemethyl]acetamide;hydrochloride
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6-(3-Chloro-4-fluorophenyl)-4-methyl-3-(methylamino)-1,2,4-triazin-5-one
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3-(4-chloro-3-fluorophenyl)-1H-pyrazin-2-one
CID 112558915
3-(4-chloro-2-fluorophenyl)-1H-pyrazin-2-one
CID 114868076
6-(4-fluorophenyl)-4H-1,2,4-triazin-5-one
CID 135516494
3,6-bis(4-chlorophenyl)-1,2,4-triazin-5(4H)-one
CID 135463342
3-(4-chlorophenyl)-6-phenyl-1,2,4-triazin-5(4H)-one
CID 136199647
6-(4-chlorobenzyl)-3-(methylsulfanyl)-1,2,4-triazin-5(4H)-one
CID 135490825
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CID 21387763

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-(4-chlorophenyl)-4H-1,2,4-triazin-5-one (CID 135518891) is 6-(4-chlorophenyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(4-chlorophenyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(4-chlorophenyl)-4H-1,2,4-triazin-5-one is O=c1[nH]cnnc1-c1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-4H-1,2,4-triazin-5-one?
The InChIKey is JLCZPDRWVRCNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O/c10-7-3-1-6(2-4-7)8-9(14)11-5-12-13-8/h1-5H,(H,11,12,14).
What are the key properties of 6-(4-chlorophenyl)-4H-1,2,4-triazin-5-one?
6-(4-chlorophenyl)-4H-1,2,4-triazin-5-one has a molecular weight of 207.62 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135518891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).