2,5-dimethyl-4H-1,2,4-triazol-3-one

C4H7N3O — CID 135541258

IUPAC2,5-dimethyl-4H-1,2,4-triazol-3-one
SMILESCc1nn(C)c(=O)[nH]1
InChIInChI=1S/C4H7N3O/c1-3-5-4(8)7(2)6-3/h1-2H3,(H,5,6,8)
InChIKeyXCVAVAXVPQNMJY-UHFFFAOYSA-N
MW113.12 g/mol
LogP-0.58
Rot. Bonds

About 2,5-dimethyl-4H-1,2,4-triazol-3-one

2,5-dimethyl-4H-1,2,4-triazol-3-one (PubChem CID 135541258) has the molecular formula C4H7N3O and a molecular weight of 113.12 g/mol. Its IUPAC name is 2,5-dimethyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4H-1,2,4-triazol-3-one
PubChem CID135541258
Molecular FormulaC4H7N3O
Molecular Weight113.12 g/mol
Exact Mass113.06
IUPAC Name2,5-dimethyl-4H-1,2,4-triazol-3-one
SMILESCc1nn(C)c(=O)[nH]1
InChIInChI=1S/C4H7N3O/c1-3-5-4(8)7(2)6-3/h1-2H3,(H,5,6,8)
InChIKeyXCVAVAXVPQNMJY-UHFFFAOYSA-N
XLogP-0.58
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 2,5-dimethyl-4H-1,2,4-triazol-3-one (CID 135541258) is 2,5-dimethyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2,5-dimethyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2,5-dimethyl-4H-1,2,4-triazol-3-one is Cc1nn(C)c(=O)[nH]1.
What is the InChIKey of 2,5-dimethyl-4H-1,2,4-triazol-3-one?
The InChIKey is XCVAVAXVPQNMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O/c1-3-5-4(8)7(2)6-3/h1-2H3,(H,5,6,8).
What are the key properties of 2,5-dimethyl-4H-1,2,4-triazol-3-one?
2,5-dimethyl-4H-1,2,4-triazol-3-one has a molecular weight of 113.12 g/mol, XLogP of -0.58, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135541258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).