5-(2,4-dibromophenyl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride

C9H6Br2ClN3O2S — CID 107944180

IUPAC5-(2,4-dibromophenyl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCn1c(-c2ccc(Br)cc2Br)nnc1S(=O)(=O)Cl
InChIInChI=1S/C9H6Br2ClN3O2S/c1-15-8(13-14-9(15)18(12,16)17)6-3-2-5(10)4-7(6)11/h2-4H,1H3
InChIKeyOQEMLZJDWJZDCU-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.93
Rot. Bonds2

About 5-(2,4-dibromophenyl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride

5-(2,4-dibromophenyl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 107944180) has the molecular formula C9H6Br2ClN3O2S and a molecular weight of 415.49 g/mol. Its IUPAC name is 5-(2,4-dibromophenyl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(2,4-dibromophenyl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride
PubChem CID107944180
Molecular FormulaC9H6Br2ClN3O2S
Molecular Weight415.49 g/mol
Exact Mass412.82
IUPAC Name5-(2,4-dibromophenyl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCn1c(-c2ccc(Br)cc2Br)nnc1S(=O)(=O)Cl
InChIInChI=1S/C9H6Br2ClN3O2S/c1-15-8(13-14-9(15)18(12,16)17)6-3-2-5(10)4-7(6)11/h2-4H,1H3
InChIKeyOQEMLZJDWJZDCU-UHFFFAOYSA-N
XLogP2.93
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyclopropyl-5-(2,4-dibromophenyl)-1,2,4-triazole-3-sulfonyl chloride
CID 107944168
5-(4-bromo-2-chlorophenyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
CID 113366179
5-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 113366045
3-(chloromethyl)-5-(2,5-dibromophenyl)-4-methyl-1,2,4-triazole
CID 114376453
5-(4-bromo-2-fluorophenyl)-4-ethyl-1,2,4-triazole-3-sulfonamide
CID 113366378
5-(3-bromo-2-pyridinyl)-4-tert-butyl-1,2,4-triazole-3-sulfonyl chloride
CID 107526470
5-(2-bromo-4-fluorophenyl)-4-ethyl-1,2,4-triazole-3-sulfonamide
CID 113366385
5-(2,4-dibromophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 107938614
2-(2,4-dibromophenyl)-1-methylbenzimidazole-5-carboxylic acid
CID 107939577
5-(3,5-dibromophenyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 107976241
3-[5-(2,4-dibromophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 107942147
5-(2-bromo-4-fluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine
CID 112596472

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dibromophenyl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-(2,4-dibromophenyl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride (CID 107944180) is 5-(2,4-dibromophenyl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-(2,4-dibromophenyl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-(2,4-dibromophenyl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride is Cn1c(-c2ccc(Br)cc2Br)nnc1S(=O)(=O)Cl.
What is the InChIKey of 5-(2,4-dibromophenyl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is OQEMLZJDWJZDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2ClN3O2S/c1-15-8(13-14-9(15)18(12,16)17)6-3-2-5(10)4-7(6)11/h2-4H,1H3.
What are the key properties of 5-(2,4-dibromophenyl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride?
5-(2,4-dibromophenyl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 415.49 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dibromophenyl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 107944180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).