5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazole-4-carbaldehyde

C14H13Cl2N3O — CID 94943286

IUPAC5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazole-4-carbaldehyde
SMILESO=Cc1nnn(Cc2c(Cl)cccc2Cl)c1C1CCC1
InChIInChI=1S/C14H13Cl2N3O/c15-11-5-2-6-12(16)10(11)7-19-14(9-3-1-4-9)13(8-20)17-18-19/h2,5-6,8-9H,1,3-4,7H2
InChIKeyBFJSSVXJABACKQ-UHFFFAOYSA-N
MW310.18 g/mol
LogP3.71
Rot. Bonds4

About 5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazole-4-carbaldehyde

5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazole-4-carbaldehyde (PubChem CID 94943286) has the molecular formula C14H13Cl2N3O and a molecular weight of 310.18 g/mol. Its IUPAC name is 5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazole-4-carbaldehyde
PubChem CID94943286
Molecular FormulaC14H13Cl2N3O
Molecular Weight310.18 g/mol
Exact Mass309.04
IUPAC Name5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazole-4-carbaldehyde
SMILESO=Cc1nnn(Cc2c(Cl)cccc2Cl)c1C1CCC1
InChIInChI=1S/C14H13Cl2N3O/c15-11-5-2-6-12(16)10(11)7-19-14(9-3-1-4-9)13(8-20)17-18-19/h2,5-6,8-9H,1,3-4,7H2
InChIKeyBFJSSVXJABACKQ-UHFFFAOYSA-N
XLogP3.71
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 53.71
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

[5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methanamine
CID 94943290
5-cyclohexyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde
CID 82203909
1-[(2,6-dichlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde
CID 82203463
5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbaldehyde
CID 82204142
1-[(3-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde
CID 82203640
5-cyclobutyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbaldehyde
CID 82209194
5-cyclobutyl-1-[4-(2-methylphenoxy)butyl]triazole-4-carbaldehyde
CID 94945333
5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carbaldehyde
CID 82196547
5-cyclopropyl-1-pentyltriazole-4-carbaldehyde
CID 82205654
5-cyclopropyl-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 82208228
1-(5-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde
CID 82196337
1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde
CID 82203377

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazole-4-carbaldehyde?
The IUPAC name of 5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazole-4-carbaldehyde (CID 94943286) is 5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazole-4-carbaldehyde?
The canonical SMILES for 5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazole-4-carbaldehyde is O=Cc1nnn(Cc2c(Cl)cccc2Cl)c1C1CCC1.
What is the InChIKey of 5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazole-4-carbaldehyde?
The InChIKey is BFJSSVXJABACKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3O/c15-11-5-2-6-12(16)10(11)7-19-14(9-3-1-4-9)13(8-20)17-18-19/h2,5-6,8-9H,1,3-4,7H2.
What are the key properties of 5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazole-4-carbaldehyde?
5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazole-4-carbaldehyde has a molecular weight of 310.18 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 94943286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).