5-butyl-2,3-diphenyltetrazol-2-ium

C17H19N4+ — CID 2916216

IUPAC5-butyl-2,3-diphenyltetrazol-2-ium
SMILESCCCCc1nn(-c2ccccc2)[n+](-c2ccccc2)n1
InChIInChI=1S/C17H19N4/c1-2-3-14-17-18-20(15-10-6-4-7-11-15)21(19-17)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3/q+1
InChIKeyFMWQHEBABAZGEO-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.89
Rot. Bonds5

About 5-butyl-2,3-diphenyltetrazol-2-ium

5-butyl-2,3-diphenyltetrazol-2-ium (PubChem CID 2916216) has the molecular formula C17H19N4+ and a molecular weight of 279.37 g/mol. Its IUPAC name is 5-butyl-2,3-diphenyltetrazol-2-ium.

Molecular Properties

Compound Name5-butyl-2,3-diphenyltetrazol-2-ium
PubChem CID2916216
Molecular FormulaC17H19N4+
Molecular Weight279.37 g/mol
Exact Mass279.16
IUPAC Name5-butyl-2,3-diphenyltetrazol-2-ium
SMILESCCCCc1nn(-c2ccccc2)[n+](-c2ccccc2)n1
InChIInChI=1S/C17H19N4/c1-2-3-14-17-18-20(15-10-6-4-7-11-15)21(19-17)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3/q+1
InChIKeyFMWQHEBABAZGEO-UHFFFAOYSA-N
XLogP2.89
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-hexyl-2,3-diphenyltetrazol-2-ium chloride
CID 15115086
dichloromethane;2,3,5-triphenyltetrazol-2-ium;chloride
CID 155317226
2,3-bis(4-ethylphenyl)-5-phenyltetrazol-2-ium
CID 44630123
5-ethyl-2-methyl-3-phenyltetrazol-2-ium
CID 22973548
2,3-diphenyl-5-thiophen-3-yltetrazol-2-ium
CID 22950688
2,3-diphenyl-5-thiophen-2-yltetrazol-2-ium
CID 563279
4-butyl-3,5-dichloro-1,2-diphenylpyrazol-2-ium
CID 156678868
2-phenyl-1-propyltriazol-1-ium chloride
CID 163986412
CID 159940559
CID 159940559
5-butyl-1-phenyltetrazole
CID 69031432
4-butyl-1-phenyltriazole
CID 25191665
2-(4-methylphenyl)-3-(4-nitrosophenyl)-5-phenyltetrazol-2-ium
CID 155701941

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2,3-diphenyltetrazol-2-ium?
The IUPAC name of 5-butyl-2,3-diphenyltetrazol-2-ium (CID 2916216) is 5-butyl-2,3-diphenyltetrazol-2-ium.
What is the SMILES notation for 5-butyl-2,3-diphenyltetrazol-2-ium?
The canonical SMILES for 5-butyl-2,3-diphenyltetrazol-2-ium is CCCCc1nn(-c2ccccc2)[n+](-c2ccccc2)n1.
What is the InChIKey of 5-butyl-2,3-diphenyltetrazol-2-ium?
The InChIKey is FMWQHEBABAZGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N4/c1-2-3-14-17-18-20(15-10-6-4-7-11-15)21(19-17)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3/q+1.
What are the key properties of 5-butyl-2,3-diphenyltetrazol-2-ium?
5-butyl-2,3-diphenyltetrazol-2-ium has a molecular weight of 279.37 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2,3-diphenyltetrazol-2-ium is sourced from PubChem (CID 2916216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).