5-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride

C11H10BrCl2N3O2S — CID 107944164

IUPAC5-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
SMILESCC(C)n1c(-c2cc(Cl)cc(Br)c2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C11H10BrCl2N3O2S/c1-6(2)17-10(15-16-11(17)20(14,18)19)7-3-8(12)5-9(13)4-7/h3-6H,1-2H3
InChIKeyWAPYTBBKNYYGFB-UHFFFAOYSA-N
MW399.10 g/mol
LogP3.87
Rot. Bonds3

About 5-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride

5-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 107944164) has the molecular formula C11H10BrCl2N3O2S and a molecular weight of 399.10 g/mol. Its IUPAC name is 5-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
PubChem CID107944164
Molecular FormulaC11H10BrCl2N3O2S
Molecular Weight399.10 g/mol
Exact Mass396.91
IUPAC Name5-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
SMILESCC(C)n1c(-c2cc(Cl)cc(Br)c2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C11H10BrCl2N3O2S/c1-6(2)17-10(15-16-11(17)20(14,18)19)7-3-8(12)5-9(13)4-7/h3-6H,1-2H3
InChIKeyWAPYTBBKNYYGFB-UHFFFAOYSA-N
XLogP3.87
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.10
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-bromo-5-chlorophenyl)-5-(bromomethyl)-4-propan-2-yl-1,2,4-triazole
CID 114019059
5-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 113366045
5-(3,5-dibromophenyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 107976241
3-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole
CID 107944046
5-(2,3-dimethylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 113366057
5-(6-methyl-4-oxo-1H-pyridin-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 136966660
2-[5-(3-bromo-5-chlorophenyl)tetrazol-1-yl]propanoic acid
CID 114018790
[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 112592985
3-(3,5-dichlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300145
3-(3-bromo-5-chlorophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyrazine
CID 114018416
5-(2,4-dibromophenyl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride
CID 107944180
2-[[5-(3-bromo-5-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107939444

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride (CID 107944164) is 5-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride is CC(C)n1c(-c2cc(Cl)cc(Br)c2)nnc1S(=O)(=O)Cl.
What is the InChIKey of 5-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is WAPYTBBKNYYGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrCl2N3O2S/c1-6(2)17-10(15-16-11(17)20(14,18)19)7-3-8(12)5-9(13)4-7/h3-6H,1-2H3.
What are the key properties of 5-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride?
5-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 399.10 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 107944164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).