5-tert-butyl-1-heptyltriazole-4-carbaldehyde

C14H25N3O — CID 82208009

IUPAC5-tert-butyl-1-heptyltriazole-4-carbaldehyde
SMILESCCCCCCCn1nnc(C=O)c1C(C)(C)C
InChIInChI=1S/C14H25N3O/c1-5-6-7-8-9-10-17-13(14(2,3)4)12(11-18)15-16-17/h11H,5-10H2,1-4H3
InChIKeySRYULWWADOTZFR-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.36
Rot. Bonds7

About 5-tert-butyl-1-heptyltriazole-4-carbaldehyde

5-tert-butyl-1-heptyltriazole-4-carbaldehyde (PubChem CID 82208009) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 5-tert-butyl-1-heptyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name5-tert-butyl-1-heptyltriazole-4-carbaldehyde
PubChem CID82208009
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name5-tert-butyl-1-heptyltriazole-4-carbaldehyde
SMILESCCCCCCCn1nnc(C=O)c1C(C)(C)C
InChIInChI=1S/C14H25N3O/c1-5-6-7-8-9-10-17-13(14(2,3)4)12(11-18)15-16-17/h11H,5-10H2,1-4H3
InChIKeySRYULWWADOTZFR-UHFFFAOYSA-N
XLogP3.36
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.36
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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Related Compounds

1-heptyl-5-(trichloromethyl)triazole-4-carbaldehyde
CID 98824396
1-heptyl-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82208094
5-tert-butyl-1-hexyl-4-methyltriazole
CID 69388356
4,5-ditert-butyl-1-hexyltriazole
CID 69387197
5-tert-butyl-1-heptyltriazole-4-carboxylic acid
CID 62059786
1-heptyl-5-propan-2-yltriazole-4-carbaldehyde
CID 82208006
5-tert-butyl-1-hexyl-4-nitrotriazole
CID 69385851
1-propyl-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82205083
5-cyclopropyl-1-pentyltriazole-4-carbaldehyde
CID 82205654
1-hexyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde
CID 82206074
5-(2-cyclohexylethyl)-1-heptyltriazole-4-carbaldehyde
CID 82208091
1-hexyl-5-(2-methylphenyl)triazole-4-carbaldehyde
CID 82205983

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-heptyltriazole-4-carbaldehyde?
The IUPAC name of 5-tert-butyl-1-heptyltriazole-4-carbaldehyde (CID 82208009) is 5-tert-butyl-1-heptyltriazole-4-carbaldehyde.
What is the SMILES notation for 5-tert-butyl-1-heptyltriazole-4-carbaldehyde?
The canonical SMILES for 5-tert-butyl-1-heptyltriazole-4-carbaldehyde is CCCCCCCn1nnc(C=O)c1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1-heptyltriazole-4-carbaldehyde?
The InChIKey is SRYULWWADOTZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-5-6-7-8-9-10-17-13(14(2,3)4)12(11-18)15-16-17/h11H,5-10H2,1-4H3.
What are the key properties of 5-tert-butyl-1-heptyltriazole-4-carbaldehyde?
5-tert-butyl-1-heptyltriazole-4-carbaldehyde has a molecular weight of 251.37 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-heptyltriazole-4-carbaldehyde is sourced from PubChem (CID 82208009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).