2-(2,3-dimethyl-1,5-diphenyltetrazol-1-ium-1-yl)-1,3-thiazole bromide

C18H18BrN5S — CID 87560938

IUPAC2-(2,3-dimethyl-1,5-diphenyltetrazol-1-ium-1-yl)-1,3-thiazole bromide
SMILESCN1N=C(c2ccccc2)[N+](c2ccccc2)(c2nccs2)N1C.[Br-]
InChIInChI=1S/C18H18N5S.BrH/c1-21-20-17(15-9-5-3-6-10-15)23(22(21)2,18-19-13-14-24-18)16-11-7-4-8-12-16;/h3-14H,1-2H3;1H/q+1;/p-1
InChIKeyPYQZDCMRXSLURZ-UHFFFAOYSA-M
MW416.35 g/mol
LogP0.86
Rot. Bonds3

About 2-(2,3-dimethyl-1,5-diphenyltetrazol-1-ium-1-yl)-1,3-thiazole bromide

2-(2,3-dimethyl-1,5-diphenyltetrazol-1-ium-1-yl)-1,3-thiazole bromide (PubChem CID 87560938) has the molecular formula C18H18BrN5S and a molecular weight of 416.35 g/mol. Its IUPAC name is 2-(2,3-dimethyl-1,5-diphenyltetrazol-1-ium-1-yl)-1,3-thiazole bromide.

Molecular Properties

Compound Name2-(2,3-dimethyl-1,5-diphenyltetrazol-1-ium-1-yl)-1,3-thiazole bromide
PubChem CID87560938
Molecular FormulaC18H18BrN5S
Molecular Weight416.35 g/mol
Exact Mass415.05
IUPAC Name2-(2,3-dimethyl-1,5-diphenyltetrazol-1-ium-1-yl)-1,3-thiazole bromide
SMILESCN1N=C(c2ccccc2)[N+](c2ccccc2)(c2nccs2)N1C.[Br-]
InChIInChI=1S/C18H18N5S.BrH/c1-21-20-17(15-9-5-3-6-10-15)23(22(21)2,18-19-13-14-24-18)16-11-7-4-8-12-16;/h3-14H,1-2H3;1H/q+1;/p-1
InChIKeyPYQZDCMRXSLURZ-UHFFFAOYSA-M
XLogP0.86
TPSA31.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethyl-1,5-diphenyltetrazol-1-ium-1-yl)-1,3-thiazole bromide?
The IUPAC name of 2-(2,3-dimethyl-1,5-diphenyltetrazol-1-ium-1-yl)-1,3-thiazole bromide (CID 87560938) is 2-(2,3-dimethyl-1,5-diphenyltetrazol-1-ium-1-yl)-1,3-thiazole bromide.
What is the SMILES notation for 2-(2,3-dimethyl-1,5-diphenyltetrazol-1-ium-1-yl)-1,3-thiazole bromide?
The canonical SMILES for 2-(2,3-dimethyl-1,5-diphenyltetrazol-1-ium-1-yl)-1,3-thiazole bromide is CN1N=C(c2ccccc2)[N+](c2ccccc2)(c2nccs2)N1C.[Br-].
What is the InChIKey of 2-(2,3-dimethyl-1,5-diphenyltetrazol-1-ium-1-yl)-1,3-thiazole bromide?
The InChIKey is PYQZDCMRXSLURZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18N5S.BrH/c1-21-20-17(15-9-5-3-6-10-15)23(22(21)2,18-19-13-14-24-18)16-11-7-4-8-12-16;/h3-14H,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(2,3-dimethyl-1,5-diphenyltetrazol-1-ium-1-yl)-1,3-thiazole bromide?
2-(2,3-dimethyl-1,5-diphenyltetrazol-1-ium-1-yl)-1,3-thiazole bromide has a molecular weight of 416.35 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethyl-1,5-diphenyltetrazol-1-ium-1-yl)-1,3-thiazole bromide is sourced from PubChem (CID 87560938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).