3,5-diphenyl-2H-tetrazol-3-ium bromide

C13H11BrN4 — CID 18769707

IUPAC3,5-diphenyl-2H-tetrazol-3-ium bromide
SMILES[Br-].c1ccc(-c2n[nH][n+](-c3ccccc3)n2)cc1
InChIInChI=1S/C13H10N4.BrH/c1-3-7-11(8-4-1)13-14-16-17(15-13)12-9-5-2-6-10-12;/h1-10H;1H
InChIKeyZCWPHDXKEDBCER-UHFFFAOYSA-N
MW303.16 g/mol
LogP-1.25
Rot. Bonds2

About 3,5-diphenyl-2H-tetrazol-3-ium bromide

3,5-diphenyl-2H-tetrazol-3-ium bromide (PubChem CID 18769707) has the molecular formula C13H11BrN4 and a molecular weight of 303.16 g/mol. Its IUPAC name is 3,5-diphenyl-2H-tetrazol-3-ium bromide.

Molecular Properties

Compound Name3,5-diphenyl-2H-tetrazol-3-ium bromide
PubChem CID18769707
Molecular FormulaC13H11BrN4
Molecular Weight303.16 g/mol
Exact Mass302.02
IUPAC Name3,5-diphenyl-2H-tetrazol-3-ium bromide
SMILES[Br-].c1ccc(-c2n[nH][n+](-c3ccccc3)n2)cc1
InChIInChI=1S/C13H10N4.BrH/c1-3-7-11(8-4-1)13-14-16-17(15-13)12-9-5-2-6-10-12;/h1-10H;1H
InChIKeyZCWPHDXKEDBCER-UHFFFAOYSA-N
XLogP-1.25
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diphenyl-2H-tetrazol-3-ium bromide?
The IUPAC name of 3,5-diphenyl-2H-tetrazol-3-ium bromide (CID 18769707) is 3,5-diphenyl-2H-tetrazol-3-ium bromide.
What is the SMILES notation for 3,5-diphenyl-2H-tetrazol-3-ium bromide?
The canonical SMILES for 3,5-diphenyl-2H-tetrazol-3-ium bromide is [Br-].c1ccc(-c2n[nH][n+](-c3ccccc3)n2)cc1.
What is the InChIKey of 3,5-diphenyl-2H-tetrazol-3-ium bromide?
The InChIKey is ZCWPHDXKEDBCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4.BrH/c1-3-7-11(8-4-1)13-14-16-17(15-13)12-9-5-2-6-10-12;/h1-10H;1H.
What are the key properties of 3,5-diphenyl-2H-tetrazol-3-ium bromide?
3,5-diphenyl-2H-tetrazol-3-ium bromide has a molecular weight of 303.16 g/mol, XLogP of -1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diphenyl-2H-tetrazol-3-ium bromide is sourced from PubChem (CID 18769707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).