3,6-dimethyl-4H-1,2,4-triazin-5-one

C5H7N3O — CID 135789691

IUPAC3,6-dimethyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(C)c(=O)[nH]1
InChIInChI=1S/C5H7N3O/c1-3-5(9)6-4(2)8-7-3/h1-2H3,(H,6,8,9)
InChIKeyWZMOVTWDPULYIG-UHFFFAOYSA-N
MW125.13 g/mol
LogP-0.22
Rot. Bonds

About 3,6-dimethyl-4H-1,2,4-triazin-5-one

3,6-dimethyl-4H-1,2,4-triazin-5-one (PubChem CID 135789691) has the molecular formula C5H7N3O and a molecular weight of 125.13 g/mol. Its IUPAC name is 3,6-dimethyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3,6-dimethyl-4H-1,2,4-triazin-5-one
PubChem CID135789691
Molecular FormulaC5H7N3O
Molecular Weight125.13 g/mol
Exact Mass125.06
IUPAC Name3,6-dimethyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(C)c(=O)[nH]1
InChIInChI=1S/C5H7N3O/c1-3-5(9)6-4(2)8-7-3/h1-2H3,(H,6,8,9)
InChIKeyWZMOVTWDPULYIG-UHFFFAOYSA-N
XLogP-0.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3,6-dimethyl-4H-1,2,4-triazin-5-one (CID 135789691) is 3,6-dimethyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3,6-dimethyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3,6-dimethyl-4H-1,2,4-triazin-5-one is Cc1nnc(C)c(=O)[nH]1.
What is the InChIKey of 3,6-dimethyl-4H-1,2,4-triazin-5-one?
The InChIKey is WZMOVTWDPULYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O/c1-3-5(9)6-4(2)8-7-3/h1-2H3,(H,6,8,9).
What are the key properties of 3,6-dimethyl-4H-1,2,4-triazin-5-one?
3,6-dimethyl-4H-1,2,4-triazin-5-one has a molecular weight of 125.13 g/mol, XLogP of -0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135789691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).