3-bromo-5-methylsulfonyl-1H-1,2,4-triazole;hydrochloride

C3H5BrClN3O2S — CID 139026259

IUPAC3-bromo-5-methylsulfonyl-1H-1,2,4-triazole;hydrochloride
SMILESCS(=O)(=O)c1nc(Br)n[nH]1.Cl
InChIInChI=1S/C3H4BrN3O2S.ClH/c1-10(8,9)3-5-2(4)6-7-3;/h1H3,(H,5,6,7);1H
InChIKeyQKQKIEWJYKDFNZ-UHFFFAOYSA-N
MW262.52 g/mol
LogP0.39
Rot. Bonds1

About 3-bromo-5-methylsulfonyl-1H-1,2,4-triazole;hydrochloride

3-bromo-5-methylsulfonyl-1H-1,2,4-triazole;hydrochloride (PubChem CID 139026259) has the molecular formula C3H5BrClN3O2S and a molecular weight of 262.52 g/mol. Its IUPAC name is 3-bromo-5-methylsulfonyl-1H-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name3-bromo-5-methylsulfonyl-1H-1,2,4-triazole;hydrochloride
PubChem CID139026259
Molecular FormulaC3H5BrClN3O2S
Molecular Weight262.52 g/mol
Exact Mass260.90
IUPAC Name3-bromo-5-methylsulfonyl-1H-1,2,4-triazole;hydrochloride
SMILESCS(=O)(=O)c1nc(Br)n[nH]1.Cl
InChIInChI=1S/C3H4BrN3O2S.ClH/c1-10(8,9)3-5-2(4)6-7-3;/h1H3,(H,5,6,7);1H
InChIKeyQKQKIEWJYKDFNZ-UHFFFAOYSA-N
XLogP0.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.52
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(benzenesulfonyl)-3-bromo-1H-1,2,4-triazole
CID 137346077
3-(4-chlorophenyl)-5-methylsulfonyl-1H-1,2,4-triazole
CID 726128
N-(3,5-dichlorophenyl)-5-methylsulfonyl-1H-1,2,4-triazol-3-amine
CID 86298261
2,3-ditert-butyl-4-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)phenol
CID 139777017
5-bromo-3-methylsulfonyl-1,2,4-thiadiazole
CID 83899607
3-(4-methylthiadiazol-5-yl)-1H-1,2,4-triazole-5-sulfonyl chloride
CID 137166902
(1S)-1-(3-bromo-1H-1,2,4-triazol-5-yl)ethanamine
CID 84662985
6-bromo-2-methylsulfonyl-1H-imidazo[4,5-b]pyridine
CID 71758749
4-methyl-2-(2-methylpropyl)-N-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide
CID 56803724
5-fluoro-6-methyl-2-methylsulfonyl-1H-benzimidazole
CID 90821607
2,4-dibromo-6-methylsulfonylpyrimidine
CID 154156643
2,6-bis(methylsulfonyl)-3,5-dihydroimidazo[4,5-f]benzimidazole-4,8-dione
CID 23326366

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methylsulfonyl-1H-1,2,4-triazole;hydrochloride?
The IUPAC name of 3-bromo-5-methylsulfonyl-1H-1,2,4-triazole;hydrochloride (CID 139026259) is 3-bromo-5-methylsulfonyl-1H-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 3-bromo-5-methylsulfonyl-1H-1,2,4-triazole;hydrochloride?
The canonical SMILES for 3-bromo-5-methylsulfonyl-1H-1,2,4-triazole;hydrochloride is CS(=O)(=O)c1nc(Br)n[nH]1.Cl.
What is the InChIKey of 3-bromo-5-methylsulfonyl-1H-1,2,4-triazole;hydrochloride?
The InChIKey is QKQKIEWJYKDFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4BrN3O2S.ClH/c1-10(8,9)3-5-2(4)6-7-3;/h1H3,(H,5,6,7);1H.
What are the key properties of 3-bromo-5-methylsulfonyl-1H-1,2,4-triazole;hydrochloride?
3-bromo-5-methylsulfonyl-1H-1,2,4-triazole;hydrochloride has a molecular weight of 262.52 g/mol, XLogP of 0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methylsulfonyl-1H-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 139026259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).