5-methyl-4-[[3-methyl-1-[[(2R)-oxiran-2-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazol-3-one

C13H18N6O4 — CID 911011

About 5-methyl-4-[[3-methyl-1-[[(2R)-oxiran-2-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazol-3-one

5-methyl-4-[[3-methyl-1-[[(2R)-oxiran-2-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 911011) has the molecular formula C13H18N6O4 and a molecular weight of 322.33 g/mol. Its IUPAC name is 5-methyl-4-[[3-methyl-1-[[(2R)-oxiran-2-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 5-methyl-4-[[3-methyl-1-[[(2R)-oxiran-2-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazol-3-one
• PubChem CID: 911011
• Molecular Formula: C13H18N6O4
• Molecular Weight: 322.33 g/mol
• Exact Mass: 322.14
• IUPAC Name: 5-methyl-4-[[3-methyl-1-[[(2R)-oxiran-2-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazol-3-one
• SMILES: Cc1nn(C[C@H]2CO2)c(=O)n1Cn1c(C)nn(C[C@@H]2CO2)c1=O
• InChI: InChI=1S/C13H18N6O4/c1-8-14-18(3-10-5-22-10)12(20)16(8)7-17-9(2)15-19(13(17)21)4-11-6-23-11/h10-11H,3-7H2,1-2H3/t10-,11+
• InChIKey: VCHXUIPHVLAZBT-PHIMTYICSA-N
• XLogP: -1.68
• TPSA: 104.70 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.33
LogP ≤ 5	-1.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[3-methyl-1-[[(2R)-oxiran-2-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazol-3-one?

The IUPAC name of 5-methyl-4-[[3-methyl-1-[[(2R)-oxiran-2-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazol-3-one (CID 911011) is 5-methyl-4-[[3-methyl-1-[[(2R)-oxiran-2-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 5-methyl-4-[[3-methyl-1-[[(2R)-oxiran-2-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazol-3-one?

The canonical SMILES for 5-methyl-4-[[3-methyl-1-[[(2R)-oxiran-2-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazol-3-one is Cc1nn(C[C@H]2CO2)c(=O)n1Cn1c(C)nn(C[C@@H]2CO2)c1=O.

What is the InChIKey of 5-methyl-4-[[3-methyl-1-[[(2R)-oxiran-2-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazol-3-one?

The InChIKey is VCHXUIPHVLAZBT-PHIMTYICSA-N. The full InChI is InChI=1S/C13H18N6O4/c1-8-14-18(3-10-5-22-10)12(20)16(8)7-17-9(2)15-19(13(17)21)4-11-6-23-11/h10-11H,3-7H2,1-2H3/t10-,11+.

What are the key properties of 5-methyl-4-[[3-methyl-1-[[(2R)-oxiran-2-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazol-3-one?

5-methyl-4-[[3-methyl-1-[[(2R)-oxiran-2-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 322.33 g/mol, XLogP of -1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-4-[[3-methyl-1-[[(2R)-oxiran-2-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 911011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).