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

C11H11ClN4O — CID 135454566

IUPAC3-[(4-chlorophenyl)methylamino]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(NCc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C11H11ClN4O/c1-7-10(17)14-11(16-15-7)13-6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H2,13,14,16,17)
InChIKeyBJITUTXHXZPTOK-UHFFFAOYSA-N
MW250.69 g/mol
LogP1.74
Rot. Bonds3

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

3-[(4-chlorophenyl)methylamino]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135454566) has the molecular formula C11H11ClN4O and a molecular weight of 250.69 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylamino]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylamino]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135454566
Molecular FormulaC11H11ClN4O
Molecular Weight250.69 g/mol
Exact Mass250.06
IUPAC Name3-[(4-chlorophenyl)methylamino]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(NCc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C11H11ClN4O/c1-7-10(17)14-11(16-15-7)13-6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H2,13,14,16,17)
InChIKeyBJITUTXHXZPTOK-UHFFFAOYSA-N
XLogP1.74
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylamino]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(4-chlorophenyl)methylamino]-6-methyl-4H-1,2,4-triazin-5-one (CID 135454566) is 3-[(4-chlorophenyl)methylamino]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methylamino]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(4-chlorophenyl)methylamino]-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(NCc2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of 3-[(4-chlorophenyl)methylamino]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is BJITUTXHXZPTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O/c1-7-10(17)14-11(16-15-7)13-6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H2,13,14,16,17).
What are the key properties of 3-[(4-chlorophenyl)methylamino]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(4-chlorophenyl)methylamino]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 250.69 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylamino]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135454566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).