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

C11H8Br2ClN3O2S — CID 107944168

IUPAC4-cyclopropyl-5-(2,4-dibromophenyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1nnc(-c2ccc(Br)cc2Br)n1C1CC1
InChIInChI=1S/C11H8Br2ClN3O2S/c12-6-1-4-8(9(13)5-6)10-15-16-11(20(14,18)19)17(10)7-2-3-7/h1,4-5,7H,2-3H2
InChIKeyREYDZVZKDBWMOW-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.73
Rot. Bonds3

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

4-cyclopropyl-5-(2,4-dibromophenyl)-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 107944168) has the molecular formula C11H8Br2ClN3O2S and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-cyclopropyl-5-(2,4-dibromophenyl)-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name4-cyclopropyl-5-(2,4-dibromophenyl)-1,2,4-triazole-3-sulfonyl chloride
PubChem CID107944168
Molecular FormulaC11H8Br2ClN3O2S
Molecular Weight441.53 g/mol
Exact Mass438.84
IUPAC Name4-cyclopropyl-5-(2,4-dibromophenyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1nnc(-c2ccc(Br)cc2Br)n1C1CC1
InChIInChI=1S/C11H8Br2ClN3O2S/c12-6-1-4-8(9(13)5-6)10-15-16-11(20(14,18)19)17(10)7-2-3-7/h1,4-5,7H,2-3H2
InChIKeyREYDZVZKDBWMOW-UHFFFAOYSA-N
XLogP3.73
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,4-dibromophenyl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride
CID 107944180
4-cyclopropyl-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-triazole-3-sulfonyl chloride
CID 104673265
4-cyclopropyl-5-(2-fluoro-3-methylphenyl)-1,2,4-triazole-3-sulfonyl chloride
CID 113366068
4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonyl chloride
CID 113366071
4-cyclopropyl-3-(2,4-dibromophenyl)-1,2,4-triazole
CID 107944051
3-(2-bromo-4-chlorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 114025481
5-bromo-2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline
CID 61377446
3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole
CID 115399222
5-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 113366045
3-(2-bromo-4-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 113301979
[5-(2-bromo-4-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanol
CID 107995809
[5-(4-bromo-2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593192

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-(2,4-dibromophenyl)-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 4-cyclopropyl-5-(2,4-dibromophenyl)-1,2,4-triazole-3-sulfonyl chloride (CID 107944168) is 4-cyclopropyl-5-(2,4-dibromophenyl)-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 4-cyclopropyl-5-(2,4-dibromophenyl)-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 4-cyclopropyl-5-(2,4-dibromophenyl)-1,2,4-triazole-3-sulfonyl chloride is O=S(=O)(Cl)c1nnc(-c2ccc(Br)cc2Br)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-5-(2,4-dibromophenyl)-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is REYDZVZKDBWMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2ClN3O2S/c12-6-1-4-8(9(13)5-6)10-15-16-11(20(14,18)19)17(10)7-2-3-7/h1,4-5,7H,2-3H2.
What are the key properties of 4-cyclopropyl-5-(2,4-dibromophenyl)-1,2,4-triazole-3-sulfonyl chloride?
4-cyclopropyl-5-(2,4-dibromophenyl)-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 441.53 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-(2,4-dibromophenyl)-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 107944168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).