2-[[5-(4-butoxyphenyl)tetrazol-2-yl]methyl]-5-phenyl-1,3,4-oxadiazole

C20H20N6O2 — CID 3184427

IUPAC2-[[5-(4-butoxyphenyl)tetrazol-2-yl]methyl]-5-phenyl-1,3,4-oxadiazole
SMILESCCCCOc1ccc(-c2nnn(Cc3nnc(-c4ccccc4)o3)n2)cc1
InChIInChI=1S/C20H20N6O2/c1-2-3-13-27-17-11-9-15(10-12-17)19-22-25-26(24-19)14-18-21-23-20(28-18)16-7-5-4-6-8-16/h4-12H,2-3,13-14H2,1H3
InChIKeyATGSYQJCCJJURI-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.62
Rot. Bonds8

About 2-[[5-(4-butoxyphenyl)tetrazol-2-yl]methyl]-5-phenyl-1,3,4-oxadiazole

2-[[5-(4-butoxyphenyl)tetrazol-2-yl]methyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 3184427) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-[[5-(4-butoxyphenyl)tetrazol-2-yl]methyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[5-(4-butoxyphenyl)tetrazol-2-yl]methyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID3184427
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Name2-[[5-(4-butoxyphenyl)tetrazol-2-yl]methyl]-5-phenyl-1,3,4-oxadiazole
SMILESCCCCOc1ccc(-c2nnn(Cc3nnc(-c4ccccc4)o3)n2)cc1
InChIInChI=1S/C20H20N6O2/c1-2-3-13-27-17-11-9-15(10-12-17)19-22-25-26(24-19)14-18-21-23-20(28-18)16-7-5-4-6-8-16/h4-12H,2-3,13-14H2,1H3
InChIKeyATGSYQJCCJJURI-UHFFFAOYSA-N
XLogP3.62
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[[5-(4-butoxyphenyl)tetrazol-2-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[5-(4-butoxyphenyl)tetrazol-2-yl]methyl]-5-phenyl-1,3,4-oxadiazole (CID 3184427) is 2-[[5-(4-butoxyphenyl)tetrazol-2-yl]methyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[5-(4-butoxyphenyl)tetrazol-2-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[5-(4-butoxyphenyl)tetrazol-2-yl]methyl]-5-phenyl-1,3,4-oxadiazole is CCCCOc1ccc(-c2nnn(Cc3nnc(-c4ccccc4)o3)n2)cc1.
What is the InChIKey of 2-[[5-(4-butoxyphenyl)tetrazol-2-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is ATGSYQJCCJJURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2/c1-2-3-13-27-17-11-9-15(10-12-17)19-22-25-26(24-19)14-18-21-23-20(28-18)16-7-5-4-6-8-16/h4-12H,2-3,13-14H2,1H3.
What are the key properties of 2-[[5-(4-butoxyphenyl)tetrazol-2-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
2-[[5-(4-butoxyphenyl)tetrazol-2-yl]methyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 376.42 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-butoxyphenyl)tetrazol-2-yl]methyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 3184427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).