2,4-dimethyl-1,2,4-triazol-3-one

C4H7N3O — CID 3795601

IUPAC2,4-dimethyl-1,2,4-triazol-3-one
SMILESCn1cnn(C)c1=O
InChIInChI=1S/C4H7N3O/c1-6-3-5-7(2)4(6)8/h3H,1-2H3
InChIKeyCRPQCKJNWOETJL-UHFFFAOYSA-N
MW113.12 g/mol
LogP-0.88
Rot. Bonds

About 2,4-dimethyl-1,2,4-triazol-3-one

2,4-dimethyl-1,2,4-triazol-3-one (PubChem CID 3795601) has the molecular formula C4H7N3O and a molecular weight of 113.12 g/mol. Its IUPAC name is 2,4-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2,4-dimethyl-1,2,4-triazol-3-one
PubChem CID3795601
Molecular FormulaC4H7N3O
Molecular Weight113.12 g/mol
Exact Mass113.06
IUPAC Name2,4-dimethyl-1,2,4-triazol-3-one
SMILESCn1cnn(C)c1=O
InChIInChI=1S/C4H7N3O/c1-6-3-5-7(2)4(6)8/h3H,1-2H3
InChIKeyCRPQCKJNWOETJL-UHFFFAOYSA-N
XLogP-0.88
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 5-0.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 2,4-dimethyl-1,2,4-triazol-3-one (CID 3795601) is 2,4-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2,4-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 2,4-dimethyl-1,2,4-triazol-3-one is Cn1cnn(C)c1=O.
What is the InChIKey of 2,4-dimethyl-1,2,4-triazol-3-one?
The InChIKey is CRPQCKJNWOETJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O/c1-6-3-5-7(2)4(6)8/h3H,1-2H3.
What are the key properties of 2,4-dimethyl-1,2,4-triazol-3-one?
2,4-dimethyl-1,2,4-triazol-3-one has a molecular weight of 113.12 g/mol, XLogP of -0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 3795601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).