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

C12H12Br2ClN3O2S — CID 107976241

IUPAC5-(3,5-dibromophenyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCC(C)Cn1c(-c2cc(Br)cc(Br)c2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C12H12Br2ClN3O2S/c1-7(2)6-18-11(16-17-12(18)21(15,19)20)8-3-9(13)5-10(14)4-8/h3-5,7H,6H2,1-2H3
InChIKeyNRGMKNGJRORBGT-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.05
Rot. Bonds4

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

5-(3,5-dibromophenyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 107976241) has the molecular formula C12H12Br2ClN3O2S and a molecular weight of 457.58 g/mol. Its IUPAC name is 5-(3,5-dibromophenyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(3,5-dibromophenyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
PubChem CID107976241
Molecular FormulaC12H12Br2ClN3O2S
Molecular Weight457.58 g/mol
Exact Mass454.87
IUPAC Name5-(3,5-dibromophenyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCC(C)Cn1c(-c2cc(Br)cc(Br)c2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C12H12Br2ClN3O2S/c1-7(2)6-18-11(16-17-12(18)21(15,19)20)8-3-9(13)5-10(14)4-8/h3-5,7H,6H2,1-2H3
InChIKeyNRGMKNGJRORBGT-UHFFFAOYSA-N
XLogP4.05
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 114219312
5-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 107944164
5-(3-methylimidazol-4-yl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103512436
5-(3-bicyclo[3.1.0]hexanyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 113366237
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
4-ethyl-5-(furan-3-yl)-1,2,4-triazole-3-sulfonyl chloride
CID 165462950
3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398690
5-(2,5-dibromothiophen-3-yl)-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 107967425
5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213812
5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonamide
CID 113366514
5-(2,4-dibromophenyl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride
CID 107944180

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dibromophenyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-(3,5-dibromophenyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride (CID 107976241) is 5-(3,5-dibromophenyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-(3,5-dibromophenyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-(3,5-dibromophenyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride is CC(C)Cn1c(-c2cc(Br)cc(Br)c2)nnc1S(=O)(=O)Cl.
What is the InChIKey of 5-(3,5-dibromophenyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is NRGMKNGJRORBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2ClN3O2S/c1-7(2)6-18-11(16-17-12(18)21(15,19)20)8-3-9(13)5-10(14)4-8/h3-5,7H,6H2,1-2H3.
What are the key properties of 5-(3,5-dibromophenyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride?
5-(3,5-dibromophenyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 457.58 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dibromophenyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 107976241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).