4-methyl-3-(oxiran-2-yl)-1H-1,2,4-triazol-5-one

C5H7N3O2 — CID 89007126

IUPAC4-methyl-3-(oxiran-2-yl)-1H-1,2,4-triazol-5-one
SMILESCn1c(C2CO2)n[nH]c1=O
InChIInChI=1S/C5H7N3O2/c1-8-4(3-2-10-3)6-7-5(8)9/h3H,2H2,1H3,(H,7,9)
InChIKeyFQWUBFVDAOKLPQ-UHFFFAOYSA-N
MW141.13 g/mol
LogP-0.82
Rot. Bonds1

About 4-methyl-3-(oxiran-2-yl)-1H-1,2,4-triazol-5-one

4-methyl-3-(oxiran-2-yl)-1H-1,2,4-triazol-5-one (PubChem CID 89007126) has the molecular formula C5H7N3O2 and a molecular weight of 141.13 g/mol. Its IUPAC name is 4-methyl-3-(oxiran-2-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-(oxiran-2-yl)-1H-1,2,4-triazol-5-one
PubChem CID89007126
Molecular FormulaC5H7N3O2
Molecular Weight141.13 g/mol
Exact Mass141.05
IUPAC Name4-methyl-3-(oxiran-2-yl)-1H-1,2,4-triazol-5-one
SMILESCn1c(C2CO2)n[nH]c1=O
InChIInChI=1S/C5H7N3O2/c1-8-4(3-2-10-3)6-7-5(8)9/h3H,2H2,1H3,(H,7,9)
InChIKeyFQWUBFVDAOKLPQ-UHFFFAOYSA-N
XLogP-0.82
TPSA63.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(oxiran-2-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-(oxiran-2-yl)-1H-1,2,4-triazol-5-one (CID 89007126) is 4-methyl-3-(oxiran-2-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-(oxiran-2-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-(oxiran-2-yl)-1H-1,2,4-triazol-5-one is Cn1c(C2CO2)n[nH]c1=O.
What is the InChIKey of 4-methyl-3-(oxiran-2-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is FQWUBFVDAOKLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2/c1-8-4(3-2-10-3)6-7-5(8)9/h3H,2H2,1H3,(H,7,9).
What are the key properties of 4-methyl-3-(oxiran-2-yl)-1H-1,2,4-triazol-5-one?
4-methyl-3-(oxiran-2-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 141.13 g/mol, XLogP of -0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(oxiran-2-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 89007126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).