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

C8H4Br2ClN3O2S — CID 114376515

IUPAC3-(2,5-dibromophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride
SMILESO=S(=O)(Cl)c1nc(-c2cc(Br)ccc2Br)n[nH]1
InChIInChI=1S/C8H4Br2ClN3O2S/c9-4-1-2-6(10)5(3-4)7-12-8(14-13-7)17(11,15)16/h1-3H,(H,12,13,14)
InChIKeyHGJUZRPORVZNLJ-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.92
Rot. Bonds2

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

3-(2,5-dibromophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride (PubChem CID 114376515) has the molecular formula C8H4Br2ClN3O2S and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-(2,5-dibromophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride.

Molecular Properties

Compound Name3-(2,5-dibromophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride
PubChem CID114376515
Molecular FormulaC8H4Br2ClN3O2S
Molecular Weight401.47 g/mol
Exact Mass398.81
IUPAC Name3-(2,5-dibromophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride
SMILESO=S(=O)(Cl)c1nc(-c2cc(Br)ccc2Br)n[nH]1
InChIInChI=1S/C8H4Br2ClN3O2S/c9-4-1-2-6(10)5(3-4)7-12-8(14-13-7)17(11,15)16/h1-3H,(H,12,13,14)
InChIKeyHGJUZRPORVZNLJ-UHFFFAOYSA-N
XLogP2.92
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride
CID 107996052
3-(5-bromo-2-chlorophenyl)-5-ethyl-1H-1,2,4-triazole
CID 61278949
3-(4-bromo-2-methylphenyl)-5-chloro-1H-1,2,4-triazole
CID 103084158
5-bromo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 61279545
3-(5-bromo-2-fluorophenyl)-5-propan-2-yl-1H-1,2,4-triazole
CID 61349382
4-(2,5-dibromophenyl)-2H-phthalazin-1-one
CID 28901921
3-(4-methylthiadiazol-5-yl)-1H-1,2,4-triazole-5-sulfonyl chloride
CID 137166902
2,7-dibromophenanthrene-9,10-dione
CID 159425513
4-bromobenzenesulfonyl chloride
CID 174561770
2,4-dibromo-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 63111859
2-(2,5-dibromophenyl)-4,6-dimethyl-1H-benzimidazole
CID 114373909
5-bromo-1H-indole-2,3-dione;methane
CID 175094676

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dibromophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride?
The IUPAC name of 3-(2,5-dibromophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride (CID 114376515) is 3-(2,5-dibromophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride.
What is the SMILES notation for 3-(2,5-dibromophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride?
The canonical SMILES for 3-(2,5-dibromophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride is O=S(=O)(Cl)c1nc(-c2cc(Br)ccc2Br)n[nH]1.
What is the InChIKey of 3-(2,5-dibromophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride?
The InChIKey is HGJUZRPORVZNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2ClN3O2S/c9-4-1-2-6(10)5(3-4)7-12-8(14-13-7)17(11,15)16/h1-3H,(H,12,13,14).
What are the key properties of 3-(2,5-dibromophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride?
3-(2,5-dibromophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride has a molecular weight of 401.47 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dibromophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride is sourced from PubChem (CID 114376515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).