1-[6-(5-oxo-4-phenyltetrazol-1-yl)hexyl]-4-phenyltetrazol-5-one

C20H22N8O2 — CID 122186951

IUPAC1-[6-(5-oxo-4-phenyltetrazol-1-yl)hexyl]-4-phenyltetrazol-5-one
SMILESO=c1n(CCCCCCn2nnn(-c3ccccc3)c2=O)nnn1-c1ccccc1
InChIInChI=1S/C20H22N8O2/c29-19-25(21-23-27(19)17-11-5-3-6-12-17)15-9-1-2-10-16-26-20(30)28(24-22-26)18-13-7-4-8-14-18/h3-8,11-14H,1-2,9-10,15-16H2
InChIKeyOEMUZIZGDZUCQU-UHFFFAOYSA-N
MW406.45 g/mol
LogP1.43
Rot. Bonds9

About 1-[6-(5-oxo-4-phenyltetrazol-1-yl)hexyl]-4-phenyltetrazol-5-one

1-[6-(5-oxo-4-phenyltetrazol-1-yl)hexyl]-4-phenyltetrazol-5-one (PubChem CID 122186951) has the molecular formula C20H22N8O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is 1-[6-(5-oxo-4-phenyltetrazol-1-yl)hexyl]-4-phenyltetrazol-5-one.

Molecular Properties

Compound Name1-[6-(5-oxo-4-phenyltetrazol-1-yl)hexyl]-4-phenyltetrazol-5-one
PubChem CID122186951
Molecular FormulaC20H22N8O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC Name1-[6-(5-oxo-4-phenyltetrazol-1-yl)hexyl]-4-phenyltetrazol-5-one
SMILESO=c1n(CCCCCCn2nnn(-c3ccccc3)c2=O)nnn1-c1ccccc1
InChIInChI=1S/C20H22N8O2/c29-19-25(21-23-27(19)17-11-5-3-6-12-17)15-9-1-2-10-16-26-20(30)28(24-22-26)18-13-7-4-8-14-18/h3-8,11-14H,1-2,9-10,15-16H2
InChIKeyOEMUZIZGDZUCQU-UHFFFAOYSA-N
XLogP1.43
TPSA105.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Centralite
CID 6828
1,3-Dimethyl-1,3-diphenylurea
CID 11917
Bicarbamimide, N-cyclohexyl-2-phenyl-
CID 19307
Bicarbamimide, N-ethyl-2-phenyl-3-propyl-
CID 215078
1,4-Diphenyl-1,4-dihydro-5H-tetrazol-5-one
CID 13443959
Bicarbamimide, 2-ethyl-N-methyl-3-phenyl-
CID 215076
1,4-Diethyl-2-phenyl-1,2,4-triazolidine-3,5-dione
CID 215077
1-Cyclohexyl-4-(hydroxymethyl)-2-phenyl-1,2,4-triazolidine-3,5-dione
CID 215087
1,1'-(Hexane-1,6-diyl)bis(3-phenylurea)
CID 3384605
1,2-Bis(phenylureido)ethane
CID 3970440
1-(2-Hydroxyethyl)-4-phenyltetrazol-5-one
CID 12205966
1-Benzyl-4-phenyl-1,4-dihydro-5H-tetrazol-5-one
CID 15446288

Frequently Asked Questions

What is the IUPAC name of 1-[6-(5-oxo-4-phenyltetrazol-1-yl)hexyl]-4-phenyltetrazol-5-one?
The IUPAC name of 1-[6-(5-oxo-4-phenyltetrazol-1-yl)hexyl]-4-phenyltetrazol-5-one (CID 122186951) is 1-[6-(5-oxo-4-phenyltetrazol-1-yl)hexyl]-4-phenyltetrazol-5-one.
What is the SMILES notation for 1-[6-(5-oxo-4-phenyltetrazol-1-yl)hexyl]-4-phenyltetrazol-5-one?
The canonical SMILES for 1-[6-(5-oxo-4-phenyltetrazol-1-yl)hexyl]-4-phenyltetrazol-5-one is O=c1n(CCCCCCn2nnn(-c3ccccc3)c2=O)nnn1-c1ccccc1.
What is the InChIKey of 1-[6-(5-oxo-4-phenyltetrazol-1-yl)hexyl]-4-phenyltetrazol-5-one?
The InChIKey is OEMUZIZGDZUCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O2/c29-19-25(21-23-27(19)17-11-5-3-6-12-17)15-9-1-2-10-16-26-20(30)28(24-22-26)18-13-7-4-8-14-18/h3-8,11-14H,1-2,9-10,15-16H2.
What are the key properties of 1-[6-(5-oxo-4-phenyltetrazol-1-yl)hexyl]-4-phenyltetrazol-5-one?
1-[6-(5-oxo-4-phenyltetrazol-1-yl)hexyl]-4-phenyltetrazol-5-one has a molecular weight of 406.45 g/mol, XLogP of 1.43, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(5-oxo-4-phenyltetrazol-1-yl)hexyl]-4-phenyltetrazol-5-one is sourced from PubChem (CID 122186951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).