3-methyltriazin-4-one

C4H5N3O — CID 89175197

IUPAC3-methyltriazin-4-one
SMILESCn1nnccc1=O
InChIInChI=1S/C4H5N3O/c1-7-4(8)2-3-5-6-7/h2-3H,1H3
InChIKeyKNEVEAGWWYBVNM-UHFFFAOYSA-N
MW111.10 g/mol
LogP-0.82
Rot. Bonds

About 3-methyltriazin-4-one

3-methyltriazin-4-one (PubChem CID 89175197) has the molecular formula C4H5N3O and a molecular weight of 111.10 g/mol. Its IUPAC name is 3-methyltriazin-4-one.

Molecular Properties

Compound Name3-methyltriazin-4-one
PubChem CID89175197
Molecular FormulaC4H5N3O
Molecular Weight111.10 g/mol
Exact Mass111.04
IUPAC Name3-methyltriazin-4-one
SMILESCn1nnccc1=O
InChIInChI=1S/C4H5N3O/c1-7-4(8)2-3-5-6-7/h2-3H,1H3
InChIKeyKNEVEAGWWYBVNM-UHFFFAOYSA-N
XLogP-0.82
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.10
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyltriazin-4-one?
The IUPAC name of 3-methyltriazin-4-one (CID 89175197) is 3-methyltriazin-4-one.
What is the SMILES notation for 3-methyltriazin-4-one?
The canonical SMILES for 3-methyltriazin-4-one is Cn1nnccc1=O.
What is the InChIKey of 3-methyltriazin-4-one?
The InChIKey is KNEVEAGWWYBVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O/c1-7-4(8)2-3-5-6-7/h2-3H,1H3.
What are the key properties of 3-methyltriazin-4-one?
3-methyltriazin-4-one has a molecular weight of 111.10 g/mol, XLogP of -0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyltriazin-4-one is sourced from PubChem (CID 89175197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).