5-(2,5-dibromothiophen-3-yl)-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride

C9H8Br2ClN3O3S2 — CID 107967425

IUPAC5-(2,5-dibromothiophen-3-yl)-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCOCCn1c(-c2cc(Br)sc2Br)nnc1S(=O)(=O)Cl
InChIInChI=1S/C9H8Br2ClN3O3S2/c1-18-3-2-15-8(5-4-6(10)19-7(5)11)13-14-9(15)20(12,16)17/h4H,2-3H2,1H3
InChIKeyZWUTXHTZLLCKQE-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.11
Rot. Bonds5

About 5-(2,5-dibromothiophen-3-yl)-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride

5-(2,5-dibromothiophen-3-yl)-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 107967425) has the molecular formula C9H8Br2ClN3O3S2 and a molecular weight of 465.58 g/mol. Its IUPAC name is 5-(2,5-dibromothiophen-3-yl)-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(2,5-dibromothiophen-3-yl)-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride
PubChem CID107967425
Molecular FormulaC9H8Br2ClN3O3S2
Molecular Weight465.58 g/mol
Exact Mass462.81
IUPAC Name5-(2,5-dibromothiophen-3-yl)-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCOCCn1c(-c2cc(Br)sc2Br)nnc1S(=O)(=O)Cl
InChIInChI=1S/C9H8Br2ClN3O3S2/c1-18-3-2-15-8(5-4-6(10)19-7(5)11)13-14-9(15)20(12,16)17/h4H,2-3H2,1H3
InChIKeyZWUTXHTZLLCKQE-UHFFFAOYSA-N
XLogP3.11
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-methoxyethyl)-5-(6-methyl-4-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-sulfonyl chloride
CID 136813012
5-(5-fluoro-3-pyridinyl)-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104786819
4-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 113366003
5-(4-bromo-2-chlorophenyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
CID 113366179
4-(2-methoxyethyl)-5-(propoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 107944163
5-(3,5-dibromophenyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 107976241
5-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 114219312
3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398898
5-(2,4-dibromophenyl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride
CID 107944180
[5-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 112592875
[5-(5-bromo-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 115395966
2,5-dibromothiophene-3-sulfonyl chloride
CID 4961868

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dibromothiophen-3-yl)-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-(2,5-dibromothiophen-3-yl)-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride (CID 107967425) is 5-(2,5-dibromothiophen-3-yl)-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-(2,5-dibromothiophen-3-yl)-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-(2,5-dibromothiophen-3-yl)-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride is COCCn1c(-c2cc(Br)sc2Br)nnc1S(=O)(=O)Cl.
What is the InChIKey of 5-(2,5-dibromothiophen-3-yl)-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is ZWUTXHTZLLCKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2ClN3O3S2/c1-18-3-2-15-8(5-4-6(10)19-7(5)11)13-14-9(15)20(12,16)17/h4H,2-3H2,1H3.
What are the key properties of 5-(2,5-dibromothiophen-3-yl)-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride?
5-(2,5-dibromothiophen-3-yl)-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 465.58 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dibromothiophen-3-yl)-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 107967425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).