3-cycloheptyl-5-ethyltriazole-4-carbaldehyde

C12H19N3O — CID 105478077

IUPAC3-cycloheptyl-5-ethyltriazole-4-carbaldehyde
SMILESCCc1nnn(C2CCCCCC2)c1C=O
InChIInChI=1S/C12H19N3O/c1-2-11-12(9-16)15(14-13-11)10-7-5-3-4-6-8-10/h9-10H,2-8H2,1H3
InChIKeyXGADBKRMVSGFJE-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.55
Rot. Bonds3

About 3-cycloheptyl-5-ethyltriazole-4-carbaldehyde

3-cycloheptyl-5-ethyltriazole-4-carbaldehyde (PubChem CID 105478077) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-cycloheptyl-5-ethyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name3-cycloheptyl-5-ethyltriazole-4-carbaldehyde
PubChem CID105478077
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name3-cycloheptyl-5-ethyltriazole-4-carbaldehyde
SMILESCCc1nnn(C2CCCCCC2)c1C=O
InChIInChI=1S/C12H19N3O/c1-2-11-12(9-16)15(14-13-11)10-7-5-3-4-6-8-10/h9-10H,2-8H2,1H3
InChIKeyXGADBKRMVSGFJE-UHFFFAOYSA-N
XLogP2.55
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cycloheptyl-5-ethyltriazole-4-carbaldehyde?
The IUPAC name of 3-cycloheptyl-5-ethyltriazole-4-carbaldehyde (CID 105478077) is 3-cycloheptyl-5-ethyltriazole-4-carbaldehyde.
What is the SMILES notation for 3-cycloheptyl-5-ethyltriazole-4-carbaldehyde?
The canonical SMILES for 3-cycloheptyl-5-ethyltriazole-4-carbaldehyde is CCc1nnn(C2CCCCCC2)c1C=O.
What is the InChIKey of 3-cycloheptyl-5-ethyltriazole-4-carbaldehyde?
The InChIKey is XGADBKRMVSGFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-2-11-12(9-16)15(14-13-11)10-7-5-3-4-6-8-10/h9-10H,2-8H2,1H3.
What are the key properties of 3-cycloheptyl-5-ethyltriazole-4-carbaldehyde?
3-cycloheptyl-5-ethyltriazole-4-carbaldehyde has a molecular weight of 221.30 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptyl-5-ethyltriazole-4-carbaldehyde is sourced from PubChem (CID 105478077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).