3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one

C16H21N5O — CID 135690974

IUPAC3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1cccc(N2CCN(c3nnc(C)c(=O)[nH]3)CC2)c1C
InChIInChI=1S/C16H21N5O/c1-11-5-4-6-14(12(11)2)20-7-9-21(10-8-20)16-17-15(22)13(3)18-19-16/h4-6H,7-10H2,1-3H3,(H,17,19,22)
InChIKeyHTXMFYMMLBLWHE-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.42
Rot. Bonds2

About 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one

3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135690974) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135690974
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1cccc(N2CCN(c3nnc(C)c(=O)[nH]3)CC2)c1C
InChIInChI=1S/C16H21N5O/c1-11-5-4-6-14(12(11)2)20-7-9-21(10-8-20)16-17-15(22)13(3)18-19-16/h4-6H,7-10H2,1-3H3,(H,17,19,22)
InChIKeyHTXMFYMMLBLWHE-UHFFFAOYSA-N
XLogP1.42
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one (CID 135690974) is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one is Cc1cccc(N2CCN(c3nnc(C)c(=O)[nH]3)CC2)c1C.
What is the InChIKey of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is HTXMFYMMLBLWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-11-5-4-6-14(12(11)2)20-7-9-21(10-8-20)16-17-15(22)13(3)18-19-16/h4-6H,7-10H2,1-3H3,(H,17,19,22).
What are the key properties of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 299.38 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135690974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).