2-[[4-(diethoxymethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole

C13H20N4O3 — CID 66213746

IUPAC2-[[4-(diethoxymethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
SMILESCCOC(OCC)c1cn(Cc2nc(C)c(C)o2)nn1
InChIInChI=1S/C13H20N4O3/c1-5-18-13(19-6-2)11-7-17(16-15-11)8-12-14-9(3)10(4)20-12/h7,13H,5-6,8H2,1-4H3
InChIKeyWTPJVRJSHVYHSD-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.00
Rot. Bonds7

About 2-[[4-(diethoxymethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole

2-[[4-(diethoxymethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole (PubChem CID 66213746) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[[4-(diethoxymethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-(diethoxymethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
PubChem CID66213746
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-[[4-(diethoxymethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
SMILESCCOC(OCC)c1cn(Cc2nc(C)c(C)o2)nn1
InChIInChI=1S/C13H20N4O3/c1-5-18-13(19-6-2)11-7-17(16-15-11)8-12-14-9(3)10(4)20-12/h7,13H,5-6,8H2,1-4H3
InChIKeyWTPJVRJSHVYHSD-UHFFFAOYSA-N
XLogP2.00
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethoxymethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole?
The IUPAC name of 2-[[4-(diethoxymethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole (CID 66213746) is 2-[[4-(diethoxymethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole.
What is the SMILES notation for 2-[[4-(diethoxymethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole?
The canonical SMILES for 2-[[4-(diethoxymethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole is CCOC(OCC)c1cn(Cc2nc(C)c(C)o2)nn1.
What is the InChIKey of 2-[[4-(diethoxymethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole?
The InChIKey is WTPJVRJSHVYHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-5-18-13(19-6-2)11-7-17(16-15-11)8-12-14-9(3)10(4)20-12/h7,13H,5-6,8H2,1-4H3.
What are the key properties of 2-[[4-(diethoxymethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole?
2-[[4-(diethoxymethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole has a molecular weight of 280.33 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethoxymethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole is sourced from PubChem (CID 66213746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).