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

C9H10N4O2 — CID 66216783

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde
SMILESCc1nc(Cn2cc(C=O)nn2)oc1C
InChIInChI=1S/C9H10N4O2/c1-6-7(2)15-9(10-6)4-13-3-8(5-14)11-12-13/h3,5H,4H2,1-2H3
InChIKeyASTMYYZTLQHTCZ-UHFFFAOYSA-N
MW206.21 g/mol
LogP0.74
Rot. Bonds3

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

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde (PubChem CID 66216783) has the molecular formula C9H10N4O2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde
PubChem CID66216783
Molecular FormulaC9H10N4O2
Molecular Weight206.21 g/mol
Exact Mass206.08
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde
SMILESCc1nc(Cn2cc(C=O)nn2)oc1C
InChIInChI=1S/C9H10N4O2/c1-6-7(2)15-9(10-6)4-13-3-8(5-14)11-12-13/h3,5H,4H2,1-2H3
InChIKeyASTMYYZTLQHTCZ-UHFFFAOYSA-N
XLogP0.74
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 50.74
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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde (CID 66216783) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde is Cc1nc(Cn2cc(C=O)nn2)oc1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde?
The InChIKey is ASTMYYZTLQHTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2/c1-6-7(2)15-9(10-6)4-13-3-8(5-14)11-12-13/h3,5H,4H2,1-2H3.
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde has a molecular weight of 206.21 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 66216783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).