3-(4-hexoxyphenyl)triazole-4-carbaldehyde

C15H19N3O2 — CID 82363737

IUPAC3-(4-hexoxyphenyl)triazole-4-carbaldehyde
SMILESCCCCCCOc1ccc(-n2nncc2C=O)cc1
InChIInChI=1S/C15H19N3O2/c1-2-3-4-5-10-20-15-8-6-13(7-9-15)18-14(12-19)11-16-17-18/h6-9,11-12H,2-5,10H2,1H3
InChIKeyGJFZYRHPOIMKKP-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.04
Rot. Bonds8

About 3-(4-hexoxyphenyl)triazole-4-carbaldehyde

3-(4-hexoxyphenyl)triazole-4-carbaldehyde (PubChem CID 82363737) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-(4-hexoxyphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4-hexoxyphenyl)triazole-4-carbaldehyde
PubChem CID82363737
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name3-(4-hexoxyphenyl)triazole-4-carbaldehyde
SMILESCCCCCCOc1ccc(-n2nncc2C=O)cc1
InChIInChI=1S/C15H19N3O2/c1-2-3-4-5-10-20-15-8-6-13(7-9-15)18-14(12-19)11-16-17-18/h6-9,11-12H,2-5,10H2,1H3
InChIKeyGJFZYRHPOIMKKP-UHFFFAOYSA-N
XLogP3.04
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.04
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

(4-decoxyphenyl) formate
CID 54244817
4-icosoxybenzaldehyde
CID 23127488
ethanol;4-octadecoxybenzaldehyde
CID 158692714
1-(4-butoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82200450
1-(4-hexoxyphenyl)-5-methyltriazole-4-carboxamide
CID 82199810
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-(4-decoxyphenyl)pyrimidine-5-carbaldehyde
CID 139641868
bis(4-hexoxyphenyl) (E)-but-2-enedioate
CID 21029008
1,4-dipentoxybenzene
CID 18314717
4-(4-decoxyphenoxy)benzaldehyde
CID 22713263
3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 11094483

Frequently Asked Questions

What is the IUPAC name of 3-(4-hexoxyphenyl)triazole-4-carbaldehyde?
The IUPAC name of 3-(4-hexoxyphenyl)triazole-4-carbaldehyde (CID 82363737) is 3-(4-hexoxyphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 3-(4-hexoxyphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 3-(4-hexoxyphenyl)triazole-4-carbaldehyde is CCCCCCOc1ccc(-n2nncc2C=O)cc1.
What is the InChIKey of 3-(4-hexoxyphenyl)triazole-4-carbaldehyde?
The InChIKey is GJFZYRHPOIMKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-2-3-4-5-10-20-15-8-6-13(7-9-15)18-14(12-19)11-16-17-18/h6-9,11-12H,2-5,10H2,1H3.
What are the key properties of 3-(4-hexoxyphenyl)triazole-4-carbaldehyde?
3-(4-hexoxyphenyl)triazole-4-carbaldehyde has a molecular weight of 273.34 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hexoxyphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82363737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).