5-(2-cyclohexylethyl)-1-heptyltriazole-4-carbaldehyde

C18H31N3O — CID 82208091

IUPAC5-(2-cyclohexylethyl)-1-heptyltriazole-4-carbaldehyde
SMILESCCCCCCCn1nnc(C=O)c1CCC1CCCCC1
InChIInChI=1S/C18H31N3O/c1-2-3-4-5-9-14-21-18(17(15-22)19-20-21)13-12-16-10-7-6-8-11-16/h15-16H,2-14H2,1H3
InChIKeyFRKOLMXNMJITSU-UHFFFAOYSA-N
MW305.47 g/mol
LogP4.57
Rot. Bonds10

About 5-(2-cyclohexylethyl)-1-heptyltriazole-4-carbaldehyde

5-(2-cyclohexylethyl)-1-heptyltriazole-4-carbaldehyde (PubChem CID 82208091) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is 5-(2-cyclohexylethyl)-1-heptyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2-cyclohexylethyl)-1-heptyltriazole-4-carbaldehyde
PubChem CID82208091
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name5-(2-cyclohexylethyl)-1-heptyltriazole-4-carbaldehyde
SMILESCCCCCCCn1nnc(C=O)c1CCC1CCCCC1
InChIInChI=1S/C18H31N3O/c1-2-3-4-5-9-14-21-18(17(15-22)19-20-21)13-12-16-10-7-6-8-11-16/h15-16H,2-14H2,1H3
InChIKeyFRKOLMXNMJITSU-UHFFFAOYSA-N
XLogP4.57
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclohexylethyl)-1-heptyltriazole-4-carbaldehyde?
The IUPAC name of 5-(2-cyclohexylethyl)-1-heptyltriazole-4-carbaldehyde (CID 82208091) is 5-(2-cyclohexylethyl)-1-heptyltriazole-4-carbaldehyde.
What is the SMILES notation for 5-(2-cyclohexylethyl)-1-heptyltriazole-4-carbaldehyde?
The canonical SMILES for 5-(2-cyclohexylethyl)-1-heptyltriazole-4-carbaldehyde is CCCCCCCn1nnc(C=O)c1CCC1CCCCC1.
What is the InChIKey of 5-(2-cyclohexylethyl)-1-heptyltriazole-4-carbaldehyde?
The InChIKey is FRKOLMXNMJITSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O/c1-2-3-4-5-9-14-21-18(17(15-22)19-20-21)13-12-16-10-7-6-8-11-16/h15-16H,2-14H2,1H3.
What are the key properties of 5-(2-cyclohexylethyl)-1-heptyltriazole-4-carbaldehyde?
5-(2-cyclohexylethyl)-1-heptyltriazole-4-carbaldehyde has a molecular weight of 305.47 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclohexylethyl)-1-heptyltriazole-4-carbaldehyde is sourced from PubChem (CID 82208091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).