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

C13H13Cl2N3O — CID 82203463

IUPAC1-[(2,6-dichlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde
SMILESCCCc1c(C=O)nnn1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C13H13Cl2N3O/c1-2-4-13-12(8-19)16-17-18(13)7-9-10(14)5-3-6-11(9)15/h3,5-6,8H,2,4,7H2,1H3
InChIKeyCBAFUUKHUVBCMK-UHFFFAOYSA-N
MW298.17 g/mol
LogP3.40
Rot. Bonds5

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

1-[(2,6-dichlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde (PubChem CID 82203463) has the molecular formula C13H13Cl2N3O and a molecular weight of 298.17 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde
PubChem CID82203463
Molecular FormulaC13H13Cl2N3O
Molecular Weight298.17 g/mol
Exact Mass297.04
IUPAC Name1-[(2,6-dichlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde
SMILESCCCc1c(C=O)nnn1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C13H13Cl2N3O/c1-2-4-13-12(8-19)16-17-18(13)7-9-10(14)5-3-6-11(9)15/h3,5-6,8H,2,4,7H2,1H3
InChIKeyCBAFUUKHUVBCMK-UHFFFAOYSA-N
XLogP3.40
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 53.40
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

1-[(3-chlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde
CID 82203617
1-[(4-fluorophenyl)methyl]-5-propyltriazole-4-carbaldehyde
CID 82203486
5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazole-4-carbaldehyde
CID 94943286
5-butyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde
CID 82203891
1-(3-methylbutyl)-5-propyltriazole-4-carbaldehyde
CID 82208213
1-[2-(3-methylphenoxy)ethyl]-5-propyltriazole-4-carbaldehyde
CID 82209076
1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde
CID 82203377
1-benzyl-5-[(4-chlorophenyl)methyl]triazole-4-carbaldehyde
CID 94943104
4-chloro-3-propylpyridine-2-carbaldehyde
CID 126687439
1-[(3-chloro-2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 102858558
5-(2-chlorophenyl)-1-heptyltriazole-4-carbaldehyde
CID 98824375
5-propyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde
CID 82199580

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde (CID 82203463) is 1-[(2,6-dichlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde is CCCc1c(C=O)nnn1Cc1c(Cl)cccc1Cl.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde?
The InChIKey is CBAFUUKHUVBCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O/c1-2-4-13-12(8-19)16-17-18(13)7-9-10(14)5-3-6-11(9)15/h3,5-6,8H,2,4,7H2,1H3.
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde?
1-[(2,6-dichlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde has a molecular weight of 298.17 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde is sourced from PubChem (CID 82203463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).