5-(2-chlorophenyl)-1-heptyltriazole-4-carbaldehyde

C16H20ClN3O — CID 98824375

IUPAC5-(2-chlorophenyl)-1-heptyltriazole-4-carbaldehyde
SMILESCCCCCCCn1nnc(C=O)c1-c1ccccc1Cl
InChIInChI=1S/C16H20ClN3O/c1-2-3-4-5-8-11-20-16(15(12-21)18-19-20)13-9-6-7-10-14(13)17/h6-7,9-10,12H,2-5,8,11H2,1H3
InChIKeyOMLONNCTJOEXCV-UHFFFAOYSA-N
MW305.81 g/mol
LogP4.38
Rot. Bonds8

About 5-(2-chlorophenyl)-1-heptyltriazole-4-carbaldehyde

5-(2-chlorophenyl)-1-heptyltriazole-4-carbaldehyde (PubChem CID 98824375) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-heptyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-heptyltriazole-4-carbaldehyde
PubChem CID98824375
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name5-(2-chlorophenyl)-1-heptyltriazole-4-carbaldehyde
SMILESCCCCCCCn1nnc(C=O)c1-c1ccccc1Cl
InChIInChI=1S/C16H20ClN3O/c1-2-3-4-5-8-11-20-16(15(12-21)18-19-20)13-9-6-7-10-14(13)17/h6-7,9-10,12H,2-5,8,11H2,1H3
InChIKeyOMLONNCTJOEXCV-UHFFFAOYSA-N
XLogP4.38
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 54.38
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-hexyl-5-(2-methylphenyl)triazole-4-carbaldehyde
CID 82205983
5-(2-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
CID 82211102
5-(2-chlorophenyl)-1-heptyltriazole-4-carbonitrile
CID 82208078
[5-(2-chlorophenyl)-1-pentyltriazol-4-yl]methanol
CID 82205745
5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbaldehyde
CID 94943609
5-(4-fluorophenyl)-1-pentyltriazole-4-carbaldehyde
CID 82205689
1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 82208059
1-heptyl-5-(trichloromethyl)triazole-4-carbaldehyde
CID 98824396
5-(2-chlorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carbaldehyde
CID 94946381
5-(3,4-dimethoxyphenyl)-1-hexyltriazole-4-carbaldehyde
CID 94944077
3-nonylbenzo[f]benzotriazole-4,9-dione
CID 102140623
5-(2-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
CID 82211058

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-heptyltriazole-4-carbaldehyde?
The IUPAC name of 5-(2-chlorophenyl)-1-heptyltriazole-4-carbaldehyde (CID 98824375) is 5-(2-chlorophenyl)-1-heptyltriazole-4-carbaldehyde.
What is the SMILES notation for 5-(2-chlorophenyl)-1-heptyltriazole-4-carbaldehyde?
The canonical SMILES for 5-(2-chlorophenyl)-1-heptyltriazole-4-carbaldehyde is CCCCCCCn1nnc(C=O)c1-c1ccccc1Cl.
What is the InChIKey of 5-(2-chlorophenyl)-1-heptyltriazole-4-carbaldehyde?
The InChIKey is OMLONNCTJOEXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-2-3-4-5-8-11-20-16(15(12-21)18-19-20)13-9-6-7-10-14(13)17/h6-7,9-10,12H,2-5,8,11H2,1H3.
What are the key properties of 5-(2-chlorophenyl)-1-heptyltriazole-4-carbaldehyde?
5-(2-chlorophenyl)-1-heptyltriazole-4-carbaldehyde has a molecular weight of 305.81 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1-heptyltriazole-4-carbaldehyde is sourced from PubChem (CID 98824375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).