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

C11H10ClN3O — CID 137153709

IUPAC3-(4-chlorophenyl)-6-ethyl-4H-1,2,4-triazin-5-one
SMILESCCc1nnc(-c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C11H10ClN3O/c1-2-9-11(16)13-10(15-14-9)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H,13,15,16)
InChIKeyJDSRJWNZWRNYNA-UHFFFAOYSA-N
MW235.67 g/mol
LogP2.05
Rot. Bonds2

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

3-(4-chlorophenyl)-6-ethyl-4H-1,2,4-triazin-5-one (PubChem CID 137153709) has the molecular formula C11H10ClN3O and a molecular weight of 235.67 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-ethyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-ethyl-4H-1,2,4-triazin-5-one
PubChem CID137153709
Molecular FormulaC11H10ClN3O
Molecular Weight235.67 g/mol
Exact Mass235.05
IUPAC Name3-(4-chlorophenyl)-6-ethyl-4H-1,2,4-triazin-5-one
SMILESCCc1nnc(-c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C11H10ClN3O/c1-2-9-11(16)13-10(15-14-9)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H,13,15,16)
InChIKeyJDSRJWNZWRNYNA-UHFFFAOYSA-N
XLogP2.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-ethyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(4-chlorophenyl)-6-ethyl-4H-1,2,4-triazin-5-one (CID 137153709) is 3-(4-chlorophenyl)-6-ethyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(4-chlorophenyl)-6-ethyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(4-chlorophenyl)-6-ethyl-4H-1,2,4-triazin-5-one is CCc1nnc(-c2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of 3-(4-chlorophenyl)-6-ethyl-4H-1,2,4-triazin-5-one?
The InChIKey is JDSRJWNZWRNYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O/c1-2-9-11(16)13-10(15-14-9)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H,13,15,16).
What are the key properties of 3-(4-chlorophenyl)-6-ethyl-4H-1,2,4-triazin-5-one?
3-(4-chlorophenyl)-6-ethyl-4H-1,2,4-triazin-5-one has a molecular weight of 235.67 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-ethyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 137153709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).