5-cycloheptyl-3-methyltriazole-4-carbaldehyde

C11H17N3O — CID 105460836

IUPAC5-cycloheptyl-3-methyltriazole-4-carbaldehyde
SMILESCn1nnc(C2CCCCCC2)c1C=O
InChIInChI=1S/C11H17N3O/c1-14-10(8-15)11(12-13-14)9-6-4-2-3-5-7-9/h8-9H,2-7H2,1H3
InChIKeyVUPZTESYNACICA-UHFFFAOYSA-N
MW207.28 g/mol
LogP2.07
Rot. Bonds2

About 5-cycloheptyl-3-methyltriazole-4-carbaldehyde

5-cycloheptyl-3-methyltriazole-4-carbaldehyde (PubChem CID 105460836) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 5-cycloheptyl-3-methyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name5-cycloheptyl-3-methyltriazole-4-carbaldehyde
PubChem CID105460836
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name5-cycloheptyl-3-methyltriazole-4-carbaldehyde
SMILESCn1nnc(C2CCCCCC2)c1C=O
InChIInChI=1S/C11H17N3O/c1-14-10(8-15)11(12-13-14)9-6-4-2-3-5-7-9/h8-9H,2-7H2,1H3
InChIKeyVUPZTESYNACICA-UHFFFAOYSA-N
XLogP2.07
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopentyl-5-cyclopropyltriazole-4-carbaldehyde
CID 105457641
5-cyclopropyl-3-propan-2-yltriazole-4-carbaldehyde
CID 105438174
(5-cycloheptyl-3-methyltriazol-4-yl)methanamine
CID 105462408
(5-cyclohexyl-3-methyltriazol-4-yl)methanamine
CID 105448581
5-cyclohexyl-1-methyltriazol-4-amine
CID 105439082
5-cyclohexyl-1-methylpyrazole-3-carbaldehyde
CID 83818201
3-cyclohexyl-1-methylpyrazole-5-carbaldehyde
CID 83818200
5-cyclopropyl-3-(4-fluorophenyl)triazole-4-carbaldehyde
CID 105489033
3-cyclohexyl-5-ethyltriazole-4-carbaldehyde
CID 105460839
3-cycloheptyl-5-ethyltriazole-4-carbaldehyde
CID 105478077
1,4-dimethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole;ethane
CID 170738950
5-cyclohexyl-3-propan-2-yltriazol-4-amine
CID 105462405

Frequently Asked Questions

What is the IUPAC name of 5-cycloheptyl-3-methyltriazole-4-carbaldehyde?
The IUPAC name of 5-cycloheptyl-3-methyltriazole-4-carbaldehyde (CID 105460836) is 5-cycloheptyl-3-methyltriazole-4-carbaldehyde.
What is the SMILES notation for 5-cycloheptyl-3-methyltriazole-4-carbaldehyde?
The canonical SMILES for 5-cycloheptyl-3-methyltriazole-4-carbaldehyde is Cn1nnc(C2CCCCCC2)c1C=O.
What is the InChIKey of 5-cycloheptyl-3-methyltriazole-4-carbaldehyde?
The InChIKey is VUPZTESYNACICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-14-10(8-15)11(12-13-14)9-6-4-2-3-5-7-9/h8-9H,2-7H2,1H3.
What are the key properties of 5-cycloheptyl-3-methyltriazole-4-carbaldehyde?
5-cycloheptyl-3-methyltriazole-4-carbaldehyde has a molecular weight of 207.28 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cycloheptyl-3-methyltriazole-4-carbaldehyde is sourced from PubChem (CID 105460836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).