3-aminotriazin-4-one

C3H4N4O — CID 70393266

IUPAC3-aminotriazin-4-one
SMILESNn1nnccc1=O
InChIInChI=1S/C3H4N4O/c4-7-3(8)1-2-5-6-7/h1-2H,4H2
InChIKeyNBKRPPJMMZWFPP-UHFFFAOYSA-N
MW112.09 g/mol
LogP-1.65
Rot. Bonds

About 3-aminotriazin-4-one

3-aminotriazin-4-one (PubChem CID 70393266) has the molecular formula C3H4N4O and a molecular weight of 112.09 g/mol. Its IUPAC name is 3-aminotriazin-4-one.

Molecular Properties

Compound Name3-aminotriazin-4-one
PubChem CID70393266
Molecular FormulaC3H4N4O
Molecular Weight112.09 g/mol
Exact Mass112.04
IUPAC Name3-aminotriazin-4-one
SMILESNn1nnccc1=O
InChIInChI=1S/C3H4N4O/c4-7-3(8)1-2-5-6-7/h1-2H,4H2
InChIKeyNBKRPPJMMZWFPP-UHFFFAOYSA-N
XLogP-1.65
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.09
LogP ≤ 5-1.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-aminotriazin-4-one?
The IUPAC name of 3-aminotriazin-4-one (CID 70393266) is 3-aminotriazin-4-one.
What is the SMILES notation for 3-aminotriazin-4-one?
The canonical SMILES for 3-aminotriazin-4-one is Nn1nnccc1=O.
What is the InChIKey of 3-aminotriazin-4-one?
The InChIKey is NBKRPPJMMZWFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N4O/c4-7-3(8)1-2-5-6-7/h1-2H,4H2.
What are the key properties of 3-aminotriazin-4-one?
3-aminotriazin-4-one has a molecular weight of 112.09 g/mol, XLogP of -1.65, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminotriazin-4-one is sourced from PubChem (CID 70393266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).