5-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride

C12H13BrClN3O2S — CID 113366045

IUPAC5-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
SMILESCc1cc(Br)ccc1-c1nnc(S(=O)(=O)Cl)n1C(C)C
InChIInChI=1S/C12H13BrClN3O2S/c1-7(2)17-11(15-16-12(17)20(14,18)19)10-5-4-9(13)6-8(10)3/h4-7H,1-3H3
InChIKeyNCIVLPKTTFKVDH-UHFFFAOYSA-N
MW378.68 g/mol
LogP3.52
Rot. Bonds3

About 5-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride

5-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 113366045) has the molecular formula C12H13BrClN3O2S and a molecular weight of 378.68 g/mol. Its IUPAC name is 5-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
PubChem CID113366045
Molecular FormulaC12H13BrClN3O2S
Molecular Weight378.68 g/mol
Exact Mass376.96
IUPAC Name5-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
SMILESCc1cc(Br)ccc1-c1nnc(S(=O)(=O)Cl)n1C(C)C
InChIInChI=1S/C12H13BrClN3O2S/c1-7(2)17-11(15-16-12(17)20(14,18)19)10-5-4-9(13)6-8(10)3/h4-7H,1-3H3
InChIKeyNCIVLPKTTFKVDH-UHFFFAOYSA-N
XLogP3.52
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.68
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,3-dimethylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 113366057
5-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 107944164
5-(2,4-dibromophenyl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride
CID 107944180
5-(4-bromo-2-chlorophenyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
CID 113366179
4-cyclopropyl-5-(2,4-dibromophenyl)-1,2,4-triazole-3-sulfonyl chloride
CID 107944168
5-(3,5-dibromophenyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 107976241
3-(chloromethyl)-5-(4-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole
CID 113400434
4-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid
CID 80541554
3-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66046757
5-(6-methyl-4-oxo-1H-pyridin-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonamide
CID 136813028
2-bromo-5-(4-bromo-2-methylphenyl)-1,3,4-thiadiazole
CID 63384076
5-(4-bromo-2-fluorophenyl)-4-ethyl-1,2,4-triazole-3-sulfonamide
CID 113366378

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride (CID 113366045) is 5-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride is Cc1cc(Br)ccc1-c1nnc(S(=O)(=O)Cl)n1C(C)C.
What is the InChIKey of 5-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is NCIVLPKTTFKVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O2S/c1-7(2)17-11(15-16-12(17)20(14,18)19)10-5-4-9(13)6-8(10)3/h4-7H,1-3H3.
What are the key properties of 5-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride?
5-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 378.68 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 113366045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).