5-cyclobutyl-1-[4-(2-methylphenoxy)butyl]triazole-4-carbaldehyde

C18H23N3O2 — CID 94945333

IUPAC5-cyclobutyl-1-[4-(2-methylphenoxy)butyl]triazole-4-carbaldehyde
SMILESCc1ccccc1OCCCCn1nnc(C=O)c1C1CCC1
InChIInChI=1S/C18H23N3O2/c1-14-7-2-3-10-17(14)23-12-5-4-11-21-18(15-8-6-9-15)16(13-22)19-20-21/h2-3,7,10,13,15H,4-6,8-9,11-12H2,1H3
InChIKeyCCFOBHGGFWXLPK-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.53
Rot. Bonds8

About 5-cyclobutyl-1-[4-(2-methylphenoxy)butyl]triazole-4-carbaldehyde

5-cyclobutyl-1-[4-(2-methylphenoxy)butyl]triazole-4-carbaldehyde (PubChem CID 94945333) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 5-cyclobutyl-1-[4-(2-methylphenoxy)butyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-cyclobutyl-1-[4-(2-methylphenoxy)butyl]triazole-4-carbaldehyde
PubChem CID94945333
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name5-cyclobutyl-1-[4-(2-methylphenoxy)butyl]triazole-4-carbaldehyde
SMILESCc1ccccc1OCCCCn1nnc(C=O)c1C1CCC1
InChIInChI=1S/C18H23N3O2/c1-14-7-2-3-10-17(14)23-12-5-4-11-21-18(15-8-6-9-15)16(13-22)19-20-21/h2-3,7,10,13,15H,4-6,8-9,11-12H2,1H3
InChIKeyCCFOBHGGFWXLPK-UHFFFAOYSA-N
XLogP3.53
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-cyclobutyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbaldehyde
CID 82209194
5-cyclopropyl-1-[2-(2-methylphenoxy)ethyl]triazole-4-carboxylic acid
CID 62055783
1-[3-(2-methylphenoxy)propyl]benzotriazole
CID 3161273
1-[2-(2-methylphenoxy)ethyl]piperidine-2-carbaldehyde
CID 62654078
5-cyclopropyl-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 82208228
N-cyclopentyl-N-ethyl-4-(2-methylphenoxy)butanamide
CID 78853312
5-cyclopropyl-1-[3-(2,5-dimethylphenoxy)propyl]triazol-4-amine
CID 79537698
N-[4-(2-methylphenoxy)butyl]cyclopentanamine
CID 82097612
[3-[4-(2-methylphenoxy)butyl]triazol-4-yl]methanamine
CID 82209838
2-methyl-1-[6-(2-methylphenoxy)hexyl]piperidine
CID 16616246
5-pentan-3-yl-1-(4-phenoxybutyl)triazole-4-carbaldehyde
CID 94945242
cyclobutyl-[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110410080

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-1-[4-(2-methylphenoxy)butyl]triazole-4-carbaldehyde?
The IUPAC name of 5-cyclobutyl-1-[4-(2-methylphenoxy)butyl]triazole-4-carbaldehyde (CID 94945333) is 5-cyclobutyl-1-[4-(2-methylphenoxy)butyl]triazole-4-carbaldehyde.
What is the SMILES notation for 5-cyclobutyl-1-[4-(2-methylphenoxy)butyl]triazole-4-carbaldehyde?
The canonical SMILES for 5-cyclobutyl-1-[4-(2-methylphenoxy)butyl]triazole-4-carbaldehyde is Cc1ccccc1OCCCCn1nnc(C=O)c1C1CCC1.
What is the InChIKey of 5-cyclobutyl-1-[4-(2-methylphenoxy)butyl]triazole-4-carbaldehyde?
The InChIKey is CCFOBHGGFWXLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-14-7-2-3-10-17(14)23-12-5-4-11-21-18(15-8-6-9-15)16(13-22)19-20-21/h2-3,7,10,13,15H,4-6,8-9,11-12H2,1H3.
What are the key properties of 5-cyclobutyl-1-[4-(2-methylphenoxy)butyl]triazole-4-carbaldehyde?
5-cyclobutyl-1-[4-(2-methylphenoxy)butyl]triazole-4-carbaldehyde has a molecular weight of 313.40 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-1-[4-(2-methylphenoxy)butyl]triazole-4-carbaldehyde is sourced from PubChem (CID 94945333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).