1-benzylsulfonyl-4-(4-bromophenyl)triazole

C15H12BrN3O2S — CID 164807068

IUPAC1-benzylsulfonyl-4-(4-bromophenyl)triazole
SMILESO=S(=O)(Cc1ccccc1)n1cc(-c2ccc(Br)cc2)nn1
InChIInChI=1S/C15H12BrN3O2S/c16-14-8-6-13(7-9-14)15-10-19(18-17-15)22(20,21)11-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyYYNRKJIHCJQCLF-UHFFFAOYSA-N
MW378.25 g/mol
LogP3.09
Rot. Bonds4

About 1-benzylsulfonyl-4-(4-bromophenyl)triazole

1-benzylsulfonyl-4-(4-bromophenyl)triazole (PubChem CID 164807068) has the molecular formula C15H12BrN3O2S and a molecular weight of 378.25 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-(4-bromophenyl)triazole.

Molecular Properties

Compound Name1-benzylsulfonyl-4-(4-bromophenyl)triazole
PubChem CID164807068
Molecular FormulaC15H12BrN3O2S
Molecular Weight378.25 g/mol
Exact Mass376.98
IUPAC Name1-benzylsulfonyl-4-(4-bromophenyl)triazole
SMILESO=S(=O)(Cc1ccccc1)n1cc(-c2ccc(Br)cc2)nn1
InChIInChI=1S/C15H12BrN3O2S/c16-14-8-6-13(7-9-14)15-10-19(18-17-15)22(20,21)11-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyYYNRKJIHCJQCLF-UHFFFAOYSA-N
XLogP3.09
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-(4-bromophenyl)triazole?
The IUPAC name of 1-benzylsulfonyl-4-(4-bromophenyl)triazole (CID 164807068) is 1-benzylsulfonyl-4-(4-bromophenyl)triazole.
What is the SMILES notation for 1-benzylsulfonyl-4-(4-bromophenyl)triazole?
The canonical SMILES for 1-benzylsulfonyl-4-(4-bromophenyl)triazole is O=S(=O)(Cc1ccccc1)n1cc(-c2ccc(Br)cc2)nn1.
What is the InChIKey of 1-benzylsulfonyl-4-(4-bromophenyl)triazole?
The InChIKey is YYNRKJIHCJQCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2S/c16-14-8-6-13(7-9-14)15-10-19(18-17-15)22(20,21)11-12-4-2-1-3-5-12/h1-10H,11H2.
What are the key properties of 1-benzylsulfonyl-4-(4-bromophenyl)triazole?
1-benzylsulfonyl-4-(4-bromophenyl)triazole has a molecular weight of 378.25 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-(4-bromophenyl)triazole is sourced from PubChem (CID 164807068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).