1-(2-methoxy-2-methylpropyl)triazole-4-carbaldehyde

C8H13N3O2 — CID 164663147

IUPAC1-(2-methoxy-2-methylpropyl)triazole-4-carbaldehyde
SMILESCOC(C)(C)Cn1cc(C=O)nn1
InChIInChI=1S/C8H13N3O2/c1-8(2,13-3)6-11-4-7(5-12)9-10-11/h4-5H,6H2,1-3H3
InChIKeyJRMQNWITRGFNMA-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.52
Rot. Bonds4

About 1-(2-methoxy-2-methylpropyl)triazole-4-carbaldehyde

1-(2-methoxy-2-methylpropyl)triazole-4-carbaldehyde (PubChem CID 164663147) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 1-(2-methoxy-2-methylpropyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2-methoxy-2-methylpropyl)triazole-4-carbaldehyde
PubChem CID164663147
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name1-(2-methoxy-2-methylpropyl)triazole-4-carbaldehyde
SMILESCOC(C)(C)Cn1cc(C=O)nn1
InChIInChI=1S/C8H13N3O2/c1-8(2,13-3)6-11-4-7(5-12)9-10-11/h4-5H,6H2,1-3H3
InChIKeyJRMQNWITRGFNMA-UHFFFAOYSA-N
XLogP0.52
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-methoxy-2-methylpropyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(2-methoxy-2-methylpropyl)triazole-4-carbaldehyde (CID 164663147) is 1-(2-methoxy-2-methylpropyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(2-methoxy-2-methylpropyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(2-methoxy-2-methylpropyl)triazole-4-carbaldehyde is COC(C)(C)Cn1cc(C=O)nn1.
What is the InChIKey of 1-(2-methoxy-2-methylpropyl)triazole-4-carbaldehyde?
The InChIKey is JRMQNWITRGFNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-8(2,13-3)6-11-4-7(5-12)9-10-11/h4-5H,6H2,1-3H3.
What are the key properties of 1-(2-methoxy-2-methylpropyl)triazole-4-carbaldehyde?
1-(2-methoxy-2-methylpropyl)triazole-4-carbaldehyde has a molecular weight of 183.21 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-2-methylpropyl)triazole-4-carbaldehyde is sourced from PubChem (CID 164663147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).