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

C12H13N3O — CID 70696943

IUPAC1-[[2-(4-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole
SMILESCc1ccc(C2(Cn3cncn3)CO2)cc1
InChIInChI=1S/C12H13N3O/c1-10-2-4-11(5-3-10)12(7-16-12)6-15-9-13-8-14-15/h2-5,8-9H,6-7H2,1H3
InChIKeyVMWBPWSNJBPWMD-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.51
Rot. Bonds3

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

1-[[2-(4-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole (PubChem CID 70696943) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 1-[[2-(4-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[2-(4-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole
PubChem CID70696943
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name1-[[2-(4-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole
SMILESCc1ccc(C2(Cn3cncn3)CO2)cc1
InChIInChI=1S/C12H13N3O/c1-10-2-4-11(5-3-10)12(7-16-12)6-15-9-13-8-14-15/h2-5,8-9H,6-7H2,1H3
InChIKeyVMWBPWSNJBPWMD-UHFFFAOYSA-N
XLogP1.51
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.51
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-[[2-(4-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[2-(4-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole (CID 70696943) is 1-[[2-(4-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[2-(4-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[2-(4-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole is Cc1ccc(C2(Cn3cncn3)CO2)cc1.
What is the InChIKey of 1-[[2-(4-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The InChIKey is VMWBPWSNJBPWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-10-2-4-11(5-3-10)12(7-16-12)6-15-9-13-8-14-15/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 1-[[2-(4-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
1-[[2-(4-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole has a molecular weight of 215.26 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 70696943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).