3,5-dimethyl-1-[[(2R)-oxiran-2-yl]methyl]-1,2,4-triazole

C7H11N3O — CID 130493015

IUPAC3,5-dimethyl-1-[[(2R)-oxiran-2-yl]methyl]-1,2,4-triazole
SMILESCc1nc(C)n(C[C@@H]2CO2)n1
InChIInChI=1S/C7H11N3O/c1-5-8-6(2)10(9-5)3-7-4-11-7/h7H,3-4H2,1-2H3/t7-/m1/s1
InChIKeyYNPUSKKCWGJURS-SSDOTTSWSA-N
MW153.18 g/mol
LogP0.29
Rot. Bonds2

About 3,5-dimethyl-1-[[(2R)-oxiran-2-yl]methyl]-1,2,4-triazole

3,5-dimethyl-1-[[(2R)-oxiran-2-yl]methyl]-1,2,4-triazole (PubChem CID 130493015) has the molecular formula C7H11N3O and a molecular weight of 153.18 g/mol. Its IUPAC name is 3,5-dimethyl-1-[[(2R)-oxiran-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,5-dimethyl-1-[[(2R)-oxiran-2-yl]methyl]-1,2,4-triazole
PubChem CID130493015
Molecular FormulaC7H11N3O
Molecular Weight153.18 g/mol
Exact Mass153.09
IUPAC Name3,5-dimethyl-1-[[(2R)-oxiran-2-yl]methyl]-1,2,4-triazole
SMILESCc1nc(C)n(C[C@@H]2CO2)n1
InChIInChI=1S/C7H11N3O/c1-5-8-6(2)10(9-5)3-7-4-11-7/h7H,3-4H2,1-2H3/t7-/m1/s1
InChIKeyYNPUSKKCWGJURS-SSDOTTSWSA-N
XLogP0.29
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.29
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 3,5-dimethyl-1-[[(2R)-oxiran-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 3,5-dimethyl-1-[[(2R)-oxiran-2-yl]methyl]-1,2,4-triazole (CID 130493015) is 3,5-dimethyl-1-[[(2R)-oxiran-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 3,5-dimethyl-1-[[(2R)-oxiran-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 3,5-dimethyl-1-[[(2R)-oxiran-2-yl]methyl]-1,2,4-triazole is Cc1nc(C)n(C[C@@H]2CO2)n1.
What is the InChIKey of 3,5-dimethyl-1-[[(2R)-oxiran-2-yl]methyl]-1,2,4-triazole?
The InChIKey is YNPUSKKCWGJURS-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H11N3O/c1-5-8-6(2)10(9-5)3-7-4-11-7/h7H,3-4H2,1-2H3/t7-/m1/s1.
What are the key properties of 3,5-dimethyl-1-[[(2R)-oxiran-2-yl]methyl]-1,2,4-triazole?
3,5-dimethyl-1-[[(2R)-oxiran-2-yl]methyl]-1,2,4-triazole has a molecular weight of 153.18 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[[(2R)-oxiran-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 130493015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).