5-methylidene-1,2,4-triazol-3-one

C3H3N3O — CID 54344768

IUPAC5-methylidene-1,2,4-triazol-3-one
SMILESC=C1N=NC(=O)N1
InChIInChI=1S/C3H3N3O/c1-2-4-3(7)6-5-2/h1H2,(H,4,7)
InChIKeyUBNCAVCCTZYMRK-UHFFFAOYSA-N
MW97.08 g/mol
LogP0.63
Rot. Bonds

About 5-methylidene-1,2,4-triazol-3-one

5-methylidene-1,2,4-triazol-3-one (PubChem CID 54344768) has the molecular formula C3H3N3O and a molecular weight of 97.08 g/mol. Its IUPAC name is 5-methylidene-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-methylidene-1,2,4-triazol-3-one
PubChem CID54344768
Molecular FormulaC3H3N3O
Molecular Weight97.08 g/mol
Exact Mass97.03
IUPAC Name5-methylidene-1,2,4-triazol-3-one
SMILESC=C1N=NC(=O)N1
InChIInChI=1S/C3H3N3O/c1-2-4-3(7)6-5-2/h1H2,(H,4,7)
InChIKeyUBNCAVCCTZYMRK-UHFFFAOYSA-N
XLogP0.63
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.08
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methylidene-1,2,4-triazol-3-one?
The IUPAC name of 5-methylidene-1,2,4-triazol-3-one (CID 54344768) is 5-methylidene-1,2,4-triazol-3-one.
What is the SMILES notation for 5-methylidene-1,2,4-triazol-3-one?
The canonical SMILES for 5-methylidene-1,2,4-triazol-3-one is C=C1N=NC(=O)N1.
What is the InChIKey of 5-methylidene-1,2,4-triazol-3-one?
The InChIKey is UBNCAVCCTZYMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3O/c1-2-4-3(7)6-5-2/h1H2,(H,4,7).
What are the key properties of 5-methylidene-1,2,4-triazol-3-one?
5-methylidene-1,2,4-triazol-3-one has a molecular weight of 97.08 g/mol, XLogP of 0.63, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-1,2,4-triazol-3-one is sourced from PubChem (CID 54344768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).