2-(2H-tetrazol-1-ium-1-yl)-1,3-thiazole bromide

C4H4BrN5S — CID 138376778

IUPAC2-(2H-tetrazol-1-ium-1-yl)-1,3-thiazole bromide
SMILES[Br-].c1csc(-[n+]2cnn[nH]2)n1
InChIInChI=1S/C4H3N5S.BrH/c1-2-10-4(5-1)9-3-6-7-8-9;/h1-3H;1H
InChIKeyXTPHKYNJCMSGJK-UHFFFAOYSA-N
MW234.08 g/mol
LogP-3.46
Rot. Bonds1

About 2-(2H-tetrazol-1-ium-1-yl)-1,3-thiazole bromide

2-(2H-tetrazol-1-ium-1-yl)-1,3-thiazole bromide (PubChem CID 138376778) has the molecular formula C4H4BrN5S and a molecular weight of 234.08 g/mol. Its IUPAC name is 2-(2H-tetrazol-1-ium-1-yl)-1,3-thiazole bromide.

Molecular Properties

Compound Name2-(2H-tetrazol-1-ium-1-yl)-1,3-thiazole bromide
PubChem CID138376778
Molecular FormulaC4H4BrN5S
Molecular Weight234.08 g/mol
Exact Mass232.94
IUPAC Name2-(2H-tetrazol-1-ium-1-yl)-1,3-thiazole bromide
SMILES[Br-].c1csc(-[n+]2cnn[nH]2)n1
InChIInChI=1S/C4H3N5S.BrH/c1-2-10-4(5-1)9-3-6-7-8-9;/h1-3H;1H
InChIKeyXTPHKYNJCMSGJK-UHFFFAOYSA-N
XLogP-3.46
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.08
LogP ≤ 5-3.46
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 2-(2H-tetrazol-1-ium-1-yl)-1,3-thiazole bromide?
The IUPAC name of 2-(2H-tetrazol-1-ium-1-yl)-1,3-thiazole bromide (CID 138376778) is 2-(2H-tetrazol-1-ium-1-yl)-1,3-thiazole bromide.
What is the SMILES notation for 2-(2H-tetrazol-1-ium-1-yl)-1,3-thiazole bromide?
The canonical SMILES for 2-(2H-tetrazol-1-ium-1-yl)-1,3-thiazole bromide is [Br-].c1csc(-[n+]2cnn[nH]2)n1.
What is the InChIKey of 2-(2H-tetrazol-1-ium-1-yl)-1,3-thiazole bromide?
The InChIKey is XTPHKYNJCMSGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N5S.BrH/c1-2-10-4(5-1)9-3-6-7-8-9;/h1-3H;1H.
What are the key properties of 2-(2H-tetrazol-1-ium-1-yl)-1,3-thiazole bromide?
2-(2H-tetrazol-1-ium-1-yl)-1,3-thiazole bromide has a molecular weight of 234.08 g/mol, XLogP of -3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-tetrazol-1-ium-1-yl)-1,3-thiazole bromide is sourced from PubChem (CID 138376778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).