1-[(3-chlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde

C13H14ClN3O — CID 82203617

IUPAC1-[(3-chlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde
SMILESCCCc1c(C=O)nnn1Cc1cccc(Cl)c1
InChIInChI=1S/C13H14ClN3O/c1-2-4-13-12(9-18)15-16-17(13)8-10-5-3-6-11(14)7-10/h3,5-7,9H,2,4,8H2,1H3
InChIKeyPRUHOFDKYSFFKC-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.74
Rot. Bonds5

About 1-[(3-chlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde

1-[(3-chlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde (PubChem CID 82203617) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde
PubChem CID82203617
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name1-[(3-chlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde
SMILESCCCc1c(C=O)nnn1Cc1cccc(Cl)c1
InChIInChI=1S/C13H14ClN3O/c1-2-4-13-12(9-18)15-16-17(13)8-10-5-3-6-11(14)7-10/h3,5-7,9H,2,4,8H2,1H3
InChIKeyPRUHOFDKYSFFKC-UHFFFAOYSA-N
XLogP2.74
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.74
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-[(2,6-dichlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde
CID 82203463
1-[(4-fluorophenyl)methyl]-5-propyltriazole-4-carbaldehyde
CID 82203486
5-chloro-1-[(3-chlorophenyl)methyl]-3-propylpyrazole-4-carbaldehyde
CID 63278953
1-benzyl-5-[(4-chlorophenyl)methyl]triazole-4-carbaldehyde
CID 94943104
1-[(3-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde
CID 82203640
1-chloro-3-propylbenzene;formyl chloride
CID 174310499
1-benzyl-5-chlorotriazole-4-carbaldehyde
CID 13413902
[5-benzyl-1-[(3-chlorophenyl)methyl]triazol-4-yl]methanamine
CID 94943407
1-[2-(3-methylphenoxy)ethyl]-5-propyltriazole-4-carbaldehyde
CID 82209076
1-[(3-chlorophenyl)methyl]-5-methyltriazol-4-amine
CID 79542116
5-chloro-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbaldehyde
CID 63278998
1-[(4-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde
CID 82203300

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde (CID 82203617) is 1-[(3-chlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde is CCCc1c(C=O)nnn1Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde?
The InChIKey is PRUHOFDKYSFFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-2-4-13-12(9-18)15-16-17(13)8-10-5-3-6-11(14)7-10/h3,5-7,9H,2,4,8H2,1H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde?
1-[(3-chlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde has a molecular weight of 263.73 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde is sourced from PubChem (CID 82203617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).