1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde

C11H14N4O2 — CID 66214190

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde
SMILESCC(C)(C)c1cnc(Cn2cc(C=O)nn2)o1
InChIInChI=1S/C11H14N4O2/c1-11(2,3)9-4-12-10(17-9)6-15-5-8(7-16)13-14-15/h4-5,7H,6H2,1-3H3
InChIKeyLRAYQCUGOZJZBX-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.42
Rot. Bonds3

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde (PubChem CID 66214190) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde
PubChem CID66214190
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde
SMILESCC(C)(C)c1cnc(Cn2cc(C=O)nn2)o1
InChIInChI=1S/C11H14N4O2/c1-11(2,3)9-4-12-10(17-9)6-15-5-8(7-16)13-14-15/h4-5,7H,6H2,1-3H3
InChIKeyLRAYQCUGOZJZBX-UHFFFAOYSA-N
XLogP1.42
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde (CID 66214190) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde is CC(C)(C)c1cnc(Cn2cc(C=O)nn2)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde?
The InChIKey is LRAYQCUGOZJZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-11(2,3)9-4-12-10(17-9)6-15-5-8(7-16)13-14-15/h4-5,7H,6H2,1-3H3.
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde has a molecular weight of 234.26 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 66214190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).