1-[[(2R,3R)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole

C6H9N3O — CID 54253937

IUPAC1-[[(2R,3R)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole
SMILESC[C@H]1O[C@@H]1Cn1cncn1
InChIInChI=1S/C6H9N3O/c1-5-6(10-5)2-9-4-7-3-8-9/h3-6H,2H2,1H3/t5-,6-/m1/s1
InChIKeyQYRVXJMYTZBJFO-PHDIDXHHSA-N
MW139.16 g/mol
LogP0.07
Rot. Bonds2

About 1-[[(2R,3R)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole

1-[[(2R,3R)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole (PubChem CID 54253937) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is 1-[[(2R,3R)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(2R,3R)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole
PubChem CID54253937
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name1-[[(2R,3R)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole
SMILESC[C@H]1O[C@@H]1Cn1cncn1
InChIInChI=1S/C6H9N3O/c1-5-6(10-5)2-9-4-7-3-8-9/h3-6H,2H2,1H3/t5-,6-/m1/s1
InChIKeyQYRVXJMYTZBJFO-PHDIDXHHSA-N
XLogP0.07
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 50.07
H-Bond Donors ≤ 50
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 1-[[(2R,3R)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[(2R,3R)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole (CID 54253937) is 1-[[(2R,3R)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[(2R,3R)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[(2R,3R)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole is C[C@H]1O[C@@H]1Cn1cncn1.
What is the InChIKey of 1-[[(2R,3R)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole?
The InChIKey is QYRVXJMYTZBJFO-PHDIDXHHSA-N. The full InChI is InChI=1S/C6H9N3O/c1-5-6(10-5)2-9-4-7-3-8-9/h3-6H,2H2,1H3/t5-,6-/m1/s1.
What are the key properties of 1-[[(2R,3R)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole?
1-[[(2R,3R)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole has a molecular weight of 139.16 g/mol, XLogP of 0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3R)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 54253937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).