5-(3-bromo-2-pyridinyl)-4-tert-butyl-1,2,4-triazole-3-sulfonyl chloride

C11H12BrClN4O2S — CID 107526470

IUPAC5-(3-bromo-2-pyridinyl)-4-tert-butyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCC(C)(C)n1c(-c2ncccc2Br)nnc1S(=O)(=O)Cl
InChIInChI=1S/C11H12BrClN4O2S/c1-11(2,3)17-9(8-7(12)5-4-6-14-8)15-16-10(17)20(13,18)19/h4-6H,1-3H3
InChIKeyXDFWJJHZCBIRJL-UHFFFAOYSA-N
MW379.67 g/mol
LogP2.79
Rot. Bonds2

About 5-(3-bromo-2-pyridinyl)-4-tert-butyl-1,2,4-triazole-3-sulfonyl chloride

5-(3-bromo-2-pyridinyl)-4-tert-butyl-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 107526470) has the molecular formula C11H12BrClN4O2S and a molecular weight of 379.67 g/mol. Its IUPAC name is 5-(3-bromo-2-pyridinyl)-4-tert-butyl-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(3-bromo-2-pyridinyl)-4-tert-butyl-1,2,4-triazole-3-sulfonyl chloride
PubChem CID107526470
Molecular FormulaC11H12BrClN4O2S
Molecular Weight379.67 g/mol
Exact Mass377.96
IUPAC Name5-(3-bromo-2-pyridinyl)-4-tert-butyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCC(C)(C)n1c(-c2ncccc2Br)nnc1S(=O)(=O)Cl
InChIInChI=1S/C11H12BrClN4O2S/c1-11(2,3)17-9(8-7(12)5-4-6-14-8)15-16-10(17)20(13,18)19/h4-6H,1-3H3
InChIKeyXDFWJJHZCBIRJL-UHFFFAOYSA-N
XLogP2.79
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.67
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-tert-butyl-5-(1H-pyrazol-4-yl)-1,2,4-triazole-3-sulfonyl chloride
CID 136914599
5-(3-bromo-2-pyridinyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 107517319
5-(2,4-dibromophenyl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride
CID 107944180
3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 107526435
4-tert-butyl-5-(3-chloro-4-pyridinyl)-1,2,4-triazole-3-sulfonamide
CID 113366365
2-[3-(3-bromo-2-pyridinyl)-4-methylpyrazol-1-yl]-2-methylpropanal;ethane
CID 142565781
2-(3-bromo-2-pyridinyl)-3-ethylpyridine
CID 167433763
3-(3-bromo-2-pyridinyl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 107526142
4-tert-butyl-5-heptan-4-yl-1,2,4-triazole-3-sulfonyl chloride
CID 113366108
2-[[5-(3-bromo-2-pyridinyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107519590
3-bromo-2-(2,4,6-trimethylphenyl)pyridine
CID 160653296
4-tert-butyl-5-(3-methoxy-4-pyridinyl)-1,2,4-triazole-3-sulfonamide
CID 105064809

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-2-pyridinyl)-4-tert-butyl-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-(3-bromo-2-pyridinyl)-4-tert-butyl-1,2,4-triazole-3-sulfonyl chloride (CID 107526470) is 5-(3-bromo-2-pyridinyl)-4-tert-butyl-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-(3-bromo-2-pyridinyl)-4-tert-butyl-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-(3-bromo-2-pyridinyl)-4-tert-butyl-1,2,4-triazole-3-sulfonyl chloride is CC(C)(C)n1c(-c2ncccc2Br)nnc1S(=O)(=O)Cl.
What is the InChIKey of 5-(3-bromo-2-pyridinyl)-4-tert-butyl-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is XDFWJJHZCBIRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN4O2S/c1-11(2,3)17-9(8-7(12)5-4-6-14-8)15-16-10(17)20(13,18)19/h4-6H,1-3H3.
What are the key properties of 5-(3-bromo-2-pyridinyl)-4-tert-butyl-1,2,4-triazole-3-sulfonyl chloride?
5-(3-bromo-2-pyridinyl)-4-tert-butyl-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 379.67 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-2-pyridinyl)-4-tert-butyl-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 107526470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).