3-ethyl-4-(4-octoxyphenyl)-1,2,4-triazole

C18H27N3O — CID 23643967

IUPAC3-ethyl-4-(4-octoxyphenyl)-1,2,4-triazole
SMILESCCCCCCCCOc1ccc(-n2cnnc2CC)cc1
InChIInChI=1S/C18H27N3O/c1-3-5-6-7-8-9-14-22-17-12-10-16(11-13-17)21-15-19-20-18(21)4-2/h10-13,15H,3-9,14H2,1-2H3
InChIKeySTEZCNCZCLAWPC-UHFFFAOYSA-N
MW301.43 g/mol
LogP4.57
Rot. Bonds10

About 3-ethyl-4-(4-octoxyphenyl)-1,2,4-triazole

3-ethyl-4-(4-octoxyphenyl)-1,2,4-triazole (PubChem CID 23643967) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 3-ethyl-4-(4-octoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-ethyl-4-(4-octoxyphenyl)-1,2,4-triazole
PubChem CID23643967
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name3-ethyl-4-(4-octoxyphenyl)-1,2,4-triazole
SMILESCCCCCCCCOc1ccc(-n2cnnc2CC)cc1
InChIInChI=1S/C18H27N3O/c1-3-5-6-7-8-9-14-22-17-12-10-16(11-13-17)21-15-19-20-18(21)4-2/h10-13,15H,3-9,14H2,1-2H3
InChIKeySTEZCNCZCLAWPC-UHFFFAOYSA-N
XLogP4.57
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(4-octoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-ethyl-4-(4-octoxyphenyl)-1,2,4-triazole (CID 23643967) is 3-ethyl-4-(4-octoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-ethyl-4-(4-octoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-ethyl-4-(4-octoxyphenyl)-1,2,4-triazole is CCCCCCCCOc1ccc(-n2cnnc2CC)cc1.
What is the InChIKey of 3-ethyl-4-(4-octoxyphenyl)-1,2,4-triazole?
The InChIKey is STEZCNCZCLAWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-3-5-6-7-8-9-14-22-17-12-10-16(11-13-17)21-15-19-20-18(21)4-2/h10-13,15H,3-9,14H2,1-2H3.
What are the key properties of 3-ethyl-4-(4-octoxyphenyl)-1,2,4-triazole?
3-ethyl-4-(4-octoxyphenyl)-1,2,4-triazole has a molecular weight of 301.43 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(4-octoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 23643967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).