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

C11H11ClN4O — CID 660310

IUPAC5-[(4-chlorophenyl)methylamino]-6-methyl-2H-1,2,4-triazin-3-one
SMILESCc1n[nH]c(=O)nc1NCc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN4O/c1-7-10(14-11(17)16-15-7)13-6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H2,13,14,16,17)
InChIKeyLXHRVYBKTPIEMY-UHFFFAOYSA-N
MW250.69 g/mol
LogP1.74
Rot. Bonds3

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

5-[(4-chlorophenyl)methylamino]-6-methyl-2H-1,2,4-triazin-3-one (PubChem CID 660310) has the molecular formula C11H11ClN4O and a molecular weight of 250.69 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylamino]-6-methyl-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylamino]-6-methyl-2H-1,2,4-triazin-3-one
PubChem CID660310
Molecular FormulaC11H11ClN4O
Molecular Weight250.69 g/mol
Exact Mass250.06
IUPAC Name5-[(4-chlorophenyl)methylamino]-6-methyl-2H-1,2,4-triazin-3-one
SMILESCc1n[nH]c(=O)nc1NCc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN4O/c1-7-10(14-11(17)16-15-7)13-6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H2,13,14,16,17)
InChIKeyLXHRVYBKTPIEMY-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 5-[(4-chlorophenyl)methylamino]-6-methyl-2H-1,2,4-triazin-3-one?
The IUPAC name of 5-[(4-chlorophenyl)methylamino]-6-methyl-2H-1,2,4-triazin-3-one (CID 660310) is 5-[(4-chlorophenyl)methylamino]-6-methyl-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methylamino]-6-methyl-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5-[(4-chlorophenyl)methylamino]-6-methyl-2H-1,2,4-triazin-3-one is Cc1n[nH]c(=O)nc1NCc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methylamino]-6-methyl-2H-1,2,4-triazin-3-one?
The InChIKey is LXHRVYBKTPIEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O/c1-7-10(14-11(17)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 5-[(4-chlorophenyl)methylamino]-6-methyl-2H-1,2,4-triazin-3-one?
5-[(4-chlorophenyl)methylamino]-6-methyl-2H-1,2,4-triazin-3-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 5-[(4-chlorophenyl)methylamino]-6-methyl-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 660310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).