4-butyl-1-[2-(4-methoxyphenyl)-6-methylphenyl]triazole

C20H23N3O — CID 102407613

IUPAC4-butyl-1-[2-(4-methoxyphenyl)-6-methylphenyl]triazole
SMILESCCCCc1cn(-c2c(C)cccc2-c2ccc(OC)cc2)nn1
InChIInChI=1S/C20H23N3O/c1-4-5-8-17-14-23(22-21-17)20-15(2)7-6-9-19(20)16-10-12-18(24-3)13-11-16/h6-7,9-14H,4-5,8H2,1-3H3
InChIKeyZBQAIACGORRKCX-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.59
Rot. Bonds6

About 4-butyl-1-[2-(4-methoxyphenyl)-6-methylphenyl]triazole

4-butyl-1-[2-(4-methoxyphenyl)-6-methylphenyl]triazole (PubChem CID 102407613) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-butyl-1-[2-(4-methoxyphenyl)-6-methylphenyl]triazole.

Molecular Properties

Compound Name4-butyl-1-[2-(4-methoxyphenyl)-6-methylphenyl]triazole
PubChem CID102407613
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name4-butyl-1-[2-(4-methoxyphenyl)-6-methylphenyl]triazole
SMILESCCCCc1cn(-c2c(C)cccc2-c2ccc(OC)cc2)nn1
InChIInChI=1S/C20H23N3O/c1-4-5-8-17-14-23(22-21-17)20-15(2)7-6-9-19(20)16-10-12-18(24-3)13-11-16/h6-7,9-14H,4-5,8H2,1-3H3
InChIKeyZBQAIACGORRKCX-UHFFFAOYSA-N
XLogP4.59
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-[2-(4-methoxyphenyl)-6-methylphenyl]triazole?
The IUPAC name of 4-butyl-1-[2-(4-methoxyphenyl)-6-methylphenyl]triazole (CID 102407613) is 4-butyl-1-[2-(4-methoxyphenyl)-6-methylphenyl]triazole.
What is the SMILES notation for 4-butyl-1-[2-(4-methoxyphenyl)-6-methylphenyl]triazole?
The canonical SMILES for 4-butyl-1-[2-(4-methoxyphenyl)-6-methylphenyl]triazole is CCCCc1cn(-c2c(C)cccc2-c2ccc(OC)cc2)nn1.
What is the InChIKey of 4-butyl-1-[2-(4-methoxyphenyl)-6-methylphenyl]triazole?
The InChIKey is ZBQAIACGORRKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-4-5-8-17-14-23(22-21-17)20-15(2)7-6-9-19(20)16-10-12-18(24-3)13-11-16/h6-7,9-14H,4-5,8H2,1-3H3.
What are the key properties of 4-butyl-1-[2-(4-methoxyphenyl)-6-methylphenyl]triazole?
4-butyl-1-[2-(4-methoxyphenyl)-6-methylphenyl]triazole has a molecular weight of 321.42 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-[2-(4-methoxyphenyl)-6-methylphenyl]triazole is sourced from PubChem (CID 102407613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).