1-benzyl-4-(4-methylsulfonylphenyl)triazole

C16H15N3O2S — CID 56930129

IUPAC1-benzyl-4-(4-methylsulfonylphenyl)triazole
SMILESCS(=O)(=O)c1ccc(-c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C16H15N3O2S/c1-22(20,21)15-9-7-14(8-10-15)16-12-19(18-17-16)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3
InChIKeyIDKIWXMBFALUNY-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.40
Rot. Bonds4

About 1-benzyl-4-(4-methylsulfonylphenyl)triazole

1-benzyl-4-(4-methylsulfonylphenyl)triazole (PubChem CID 56930129) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-benzyl-4-(4-methylsulfonylphenyl)triazole.

Molecular Properties

Compound Name1-benzyl-4-(4-methylsulfonylphenyl)triazole
PubChem CID56930129
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name1-benzyl-4-(4-methylsulfonylphenyl)triazole
SMILESCS(=O)(=O)c1ccc(-c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C16H15N3O2S/c1-22(20,21)15-9-7-14(8-10-15)16-12-19(18-17-16)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3
InChIKeyIDKIWXMBFALUNY-UHFFFAOYSA-N
XLogP2.40
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl)benzenesulfonamide
CID 44577804
1-(4-Methanesulfonylphenyl)-5-phenyl-1H-[1,2,3]triazole
CID 21859783
1-(4-Methanesulfonyl-phenyl)-5-p-tolyl-1H-[1,2,3]triazole
CID 21859784
5-(4-Chlorophenyl)-1-(4-methanesulfonylphenyl)-1H-[1,2,3]triazole
CID 21859785
5-(4-Fluorophenyl)-1-(4-methanesulfonylphenyl)-1H-[1,2,3]triazole
CID 21859786
4-(4-o-tolyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide
CID 25071013
4-(4-phenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide
CID 44577800
4-(4-p-tolyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide
CID 44577801
4-(4-m-tolyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide
CID 44577802
4-{1-[4-(aminosulfonyl)phenyl]-1H-1,2,3-triazol-4-yl}benzenesulfonamide
CID 44577803
1-(4-Methanesulfonylphenyl)-4-phenyl-1H-[1,2,3]triazole
CID 44581926
4-(4-Chlorophenyl)-1-(4-methanesulfonylphenyl)-1H-[1,2,3]triazole
CID 44581930

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-methylsulfonylphenyl)triazole?
The IUPAC name of 1-benzyl-4-(4-methylsulfonylphenyl)triazole (CID 56930129) is 1-benzyl-4-(4-methylsulfonylphenyl)triazole.
What is the SMILES notation for 1-benzyl-4-(4-methylsulfonylphenyl)triazole?
The canonical SMILES for 1-benzyl-4-(4-methylsulfonylphenyl)triazole is CS(=O)(=O)c1ccc(-c2cn(Cc3ccccc3)nn2)cc1.
What is the InChIKey of 1-benzyl-4-(4-methylsulfonylphenyl)triazole?
The InChIKey is IDKIWXMBFALUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-22(20,21)15-9-7-14(8-10-15)16-12-19(18-17-16)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3.
What are the key properties of 1-benzyl-4-(4-methylsulfonylphenyl)triazole?
1-benzyl-4-(4-methylsulfonylphenyl)triazole has a molecular weight of 313.38 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-methylsulfonylphenyl)triazole is sourced from PubChem (CID 56930129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).