3,5-diphenyl-2H-tetrazol-3-ium;2-ethyl-1,3-thiazole;bromide

C18H18BrN5S — CID 67876149

IUPAC3,5-diphenyl-2H-tetrazol-3-ium;2-ethyl-1,3-thiazole;bromide
SMILESCCc1nccs1.[Br-].c1ccc(-c2n[nH][n+](-c3ccccc3)n2)cc1
InChIInChI=1S/C13H10N4.C5H7NS.BrH/c1-3-7-11(8-4-1)13-14-16-17(15-13)12-9-5-2-6-10-12;1-2-5-6-3-4-7-5;/h1-10H;3-4H,2H2,1H3;1H
InChIKeyQISGZKZFNKCKBX-UHFFFAOYSA-N
MW416.35 g/mol
LogP0.46
Rot. Bonds3

About 3,5-diphenyl-2H-tetrazol-3-ium;2-ethyl-1,3-thiazole;bromide

3,5-diphenyl-2H-tetrazol-3-ium;2-ethyl-1,3-thiazole;bromide (PubChem CID 67876149) has the molecular formula C18H18BrN5S and a molecular weight of 416.35 g/mol. Its IUPAC name is 3,5-diphenyl-2H-tetrazol-3-ium;2-ethyl-1,3-thiazole;bromide.

Molecular Properties

Compound Name3,5-diphenyl-2H-tetrazol-3-ium;2-ethyl-1,3-thiazole;bromide
PubChem CID67876149
Molecular FormulaC18H18BrN5S
Molecular Weight416.35 g/mol
Exact Mass415.05
IUPAC Name3,5-diphenyl-2H-tetrazol-3-ium;2-ethyl-1,3-thiazole;bromide
SMILESCCc1nccs1.[Br-].c1ccc(-c2n[nH][n+](-c3ccccc3)n2)cc1
InChIInChI=1S/C13H10N4.C5H7NS.BrH/c1-3-7-11(8-4-1)13-14-16-17(15-13)12-9-5-2-6-10-12;1-2-5-6-3-4-7-5;/h1-10H;3-4H,2H2,1H3;1H
InChIKeyQISGZKZFNKCKBX-UHFFFAOYSA-N
XLogP0.46
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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;2-ethyl-1,3-thiazole;bromide?
The IUPAC name of 3,5-diphenyl-2H-tetrazol-3-ium;2-ethyl-1,3-thiazole;bromide (CID 67876149) is 3,5-diphenyl-2H-tetrazol-3-ium;2-ethyl-1,3-thiazole;bromide.
What is the SMILES notation for 3,5-diphenyl-2H-tetrazol-3-ium;2-ethyl-1,3-thiazole;bromide?
The canonical SMILES for 3,5-diphenyl-2H-tetrazol-3-ium;2-ethyl-1,3-thiazole;bromide is CCc1nccs1.[Br-].c1ccc(-c2n[nH][n+](-c3ccccc3)n2)cc1.
What is the InChIKey of 3,5-diphenyl-2H-tetrazol-3-ium;2-ethyl-1,3-thiazole;bromide?
The InChIKey is QISGZKZFNKCKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4.C5H7NS.BrH/c1-3-7-11(8-4-1)13-14-16-17(15-13)12-9-5-2-6-10-12;1-2-5-6-3-4-7-5;/h1-10H;3-4H,2H2,1H3;1H.
What are the key properties of 3,5-diphenyl-2H-tetrazol-3-ium;2-ethyl-1,3-thiazole;bromide?
3,5-diphenyl-2H-tetrazol-3-ium;2-ethyl-1,3-thiazole;bromide has a molecular weight of 416.35 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diphenyl-2H-tetrazol-3-ium;2-ethyl-1,3-thiazole;bromide is sourced from PubChem (CID 67876149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).