2-(2,5-dimethyltetrazol-1-ium-1-yl)-4,5-dimethyl-1,3-thiazole bromide

C8H12BrN5S — CID 166451712

IUPAC2-(2,5-dimethyltetrazol-1-ium-1-yl)-4,5-dimethyl-1,3-thiazole bromide
SMILESCc1nc(-[n+]2c(C)nnn2C)sc1C.[Br-]
InChIInChI=1S/C8H12N5S.BrH/c1-5-6(2)14-8(9-5)13-7(3)10-11-12(13)4;/h1-4H3;1H/q+1;/p-1
InChIKeyARONAZLOAZDEEL-UHFFFAOYSA-M
MW290.19 g/mol
LogP-2.52
Rot. Bonds1

About 2-(2,5-dimethyltetrazol-1-ium-1-yl)-4,5-dimethyl-1,3-thiazole bromide

2-(2,5-dimethyltetrazol-1-ium-1-yl)-4,5-dimethyl-1,3-thiazole bromide (PubChem CID 166451712) has the molecular formula C8H12BrN5S and a molecular weight of 290.19 g/mol. Its IUPAC name is 2-(2,5-dimethyltetrazol-1-ium-1-yl)-4,5-dimethyl-1,3-thiazole bromide.

Molecular Properties

Compound Name2-(2,5-dimethyltetrazol-1-ium-1-yl)-4,5-dimethyl-1,3-thiazole bromide
PubChem CID166451712
Molecular FormulaC8H12BrN5S
Molecular Weight290.19 g/mol
Exact Mass289.00
IUPAC Name2-(2,5-dimethyltetrazol-1-ium-1-yl)-4,5-dimethyl-1,3-thiazole bromide
SMILESCc1nc(-[n+]2c(C)nnn2C)sc1C.[Br-]
InChIInChI=1S/C8H12N5S.BrH/c1-5-6(2)14-8(9-5)13-7(3)10-11-12(13)4;/h1-4H3;1H/q+1;/p-1
InChIKeyARONAZLOAZDEEL-UHFFFAOYSA-M
XLogP-2.52
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 5-2.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(2,5-dimethyltetrazol-1-ium-1-yl)-4,5-dimethyl-1,3-thiazole bromide?
The IUPAC name of 2-(2,5-dimethyltetrazol-1-ium-1-yl)-4,5-dimethyl-1,3-thiazole bromide (CID 166451712) is 2-(2,5-dimethyltetrazol-1-ium-1-yl)-4,5-dimethyl-1,3-thiazole bromide.
What is the SMILES notation for 2-(2,5-dimethyltetrazol-1-ium-1-yl)-4,5-dimethyl-1,3-thiazole bromide?
The canonical SMILES for 2-(2,5-dimethyltetrazol-1-ium-1-yl)-4,5-dimethyl-1,3-thiazole bromide is Cc1nc(-[n+]2c(C)nnn2C)sc1C.[Br-].
What is the InChIKey of 2-(2,5-dimethyltetrazol-1-ium-1-yl)-4,5-dimethyl-1,3-thiazole bromide?
The InChIKey is ARONAZLOAZDEEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12N5S.BrH/c1-5-6(2)14-8(9-5)13-7(3)10-11-12(13)4;/h1-4H3;1H/q+1;/p-1.
What are the key properties of 2-(2,5-dimethyltetrazol-1-ium-1-yl)-4,5-dimethyl-1,3-thiazole bromide?
2-(2,5-dimethyltetrazol-1-ium-1-yl)-4,5-dimethyl-1,3-thiazole bromide has a molecular weight of 290.19 g/mol, XLogP of -2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyltetrazol-1-ium-1-yl)-4,5-dimethyl-1,3-thiazole bromide is sourced from PubChem (CID 166451712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).