1-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazole

C5H7N3O — CID 42281468

IUPAC1-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazole
SMILESc1ncn(C[C@H]2CO2)n1
InChIInChI=1S/C5H7N3O/c1(5-2-9-5)8-4-6-3-7-8/h3-5H,1-2H2/t5-/m0/s1
InChIKeyMREIWMUBFBUHRK-YFKPBYRVSA-N
MW125.13 g/mol
LogP-0.32
Rot. Bonds2

About 1-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazole

1-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazole (PubChem CID 42281468) has the molecular formula C5H7N3O and a molecular weight of 125.13 g/mol. Its IUPAC name is 1-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazole
PubChem CID42281468
Molecular FormulaC5H7N3O
Molecular Weight125.13 g/mol
Exact Mass125.06
IUPAC Name1-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazole
SMILESc1ncn(C[C@H]2CO2)n1
InChIInChI=1S/C5H7N3O/c1(5-2-9-5)8-4-6-3-7-8/h3-5H,1-2H2/t5-/m0/s1
InChIKeyMREIWMUBFBUHRK-YFKPBYRVSA-N
XLogP-0.32
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazole (CID 42281468) is 1-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazole is c1ncn(C[C@H]2CO2)n1.
What is the InChIKey of 1-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazole?
The InChIKey is MREIWMUBFBUHRK-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H7N3O/c1(5-2-9-5)8-4-6-3-7-8/h3-5H,1-2H2/t5-/m0/s1.
What are the key properties of 1-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazole?
1-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazole has a molecular weight of 125.13 g/mol, XLogP of -0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 42281468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).