1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde

C17H23N3O2 — CID 82208059

IUPAC1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde
SMILESCCCCCCCn1nnc(C=O)c1-c1ccc(OC)cc1
InChIInChI=1S/C17H23N3O2/c1-3-4-5-6-7-12-20-17(16(13-21)18-19-20)14-8-10-15(22-2)11-9-14/h8-11,13H,3-7,12H2,1-2H3
InChIKeyIPPPFJVOHBDPNM-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.74
Rot. Bonds9

About 1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde

1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde (PubChem CID 82208059) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde
PubChem CID82208059
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde
SMILESCCCCCCCn1nnc(C=O)c1-c1ccc(OC)cc1
InChIInChI=1S/C17H23N3O2/c1-3-4-5-6-7-12-20-17(16(13-21)18-19-20)14-8-10-15(22-2)11-9-14/h8-11,13H,3-7,12H2,1-2H3
InChIKeyIPPPFJVOHBDPNM-UHFFFAOYSA-N
XLogP3.74
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.74
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-(3,4-dimethoxyphenyl)-1-hexyltriazole-4-carbaldehyde
CID 94944077
5-(4-fluorophenyl)-1-pentyltriazole-4-carbaldehyde
CID 82205689
1-butyl-5-(3-methoxyphenyl)triazole-4-carbaldehyde
CID 82205339
1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 98824349
1-hexyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205928
1-heptyl-5-(4-methoxyphenyl)-4-phenyltriazole
CID 102087796
1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205232
1-butyl-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde
CID 82205351
1-hexyl-5-(2-methylphenyl)triazole-4-carbaldehyde
CID 82205983
1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbaldehyde
CID 82206052
5-butyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbaldehyde
CID 94945215
1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937024

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde?
The IUPAC name of 1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde (CID 82208059) is 1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde is CCCCCCCn1nnc(C=O)c1-c1ccc(OC)cc1.
What is the InChIKey of 1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde?
The InChIKey is IPPPFJVOHBDPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-3-4-5-6-7-12-20-17(16(13-21)18-19-20)14-8-10-15(22-2)11-9-14/h8-11,13H,3-7,12H2,1-2H3.
What are the key properties of 1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde?
1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde has a molecular weight of 301.39 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82208059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).