2-(4-hexoxyphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4-oxadiazole

C21H22N6O2 — CID 50936800

IUPAC2-(4-hexoxyphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4-oxadiazole
SMILESCCCCCCOc1ccc(-c2nnc(-c3ccc(-c4nn[nH]n4)cc3)o2)cc1
InChIInChI=1S/C21H22N6O2/c1-2-3-4-5-14-28-18-12-10-17(11-13-18)21-25-24-20(29-21)16-8-6-15(7-9-16)19-22-26-27-23-19/h6-13H,2-5,14H2,1H3,(H,22,23,26,27)
InChIKeyPVABISQHVRJUTQ-UHFFFAOYSA-N
MW390.45 g/mol
LogP4.54
Rot. Bonds9

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

2-(4-hexoxyphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4-oxadiazole (PubChem CID 50936800) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 2-(4-hexoxyphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-hexoxyphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4-oxadiazole
PubChem CID50936800
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name2-(4-hexoxyphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4-oxadiazole
SMILESCCCCCCOc1ccc(-c2nnc(-c3ccc(-c4nn[nH]n4)cc3)o2)cc1
InChIInChI=1S/C21H22N6O2/c1-2-3-4-5-14-28-18-12-10-17(11-13-18)21-25-24-20(29-21)16-8-6-15(7-9-16)19-22-26-27-23-19/h6-13H,2-5,14H2,1H3,(H,22,23,26,27)
InChIKeyPVABISQHVRJUTQ-UHFFFAOYSA-N
XLogP4.54
TPSA102.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909
2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole
CID 139201252
5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 102420099
N-(4-octoxyphenyl)-4-(2H-tetrazol-5-yl)benzamide
CID 11372797
[4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate
CID 102447911
2-[2,5-diethoxy-4-[5-(4-octoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
CID 101367535
4-[(E)-2-[4-[5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]phenol
CID 136773205
2-[3-heptoxy-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 101405011
2-bromo-5-(4-butoxyphenyl)-1,3,4-oxadiazole
CID 114771327
3,6-bis(4-decoxyphenyl)pyridazine
CID 101171713

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexoxyphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-hexoxyphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4-oxadiazole (CID 50936800) is 2-(4-hexoxyphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-hexoxyphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-hexoxyphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4-oxadiazole is CCCCCCOc1ccc(-c2nnc(-c3ccc(-c4nn[nH]n4)cc3)o2)cc1.
What is the InChIKey of 2-(4-hexoxyphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4-oxadiazole?
The InChIKey is PVABISQHVRJUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-2-3-4-5-14-28-18-12-10-17(11-13-18)21-25-24-20(29-21)16-8-6-15(7-9-16)19-22-26-27-23-19/h6-13H,2-5,14H2,1H3,(H,22,23,26,27).
What are the key properties of 2-(4-hexoxyphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4-oxadiazole?
2-(4-hexoxyphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4-oxadiazole has a molecular weight of 390.45 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexoxyphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 50936800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).