2-benzyl-5-(4-methylsulfonylphenyl)tetrazole

C15H14N4O2S — CID 2986356

IUPAC2-benzyl-5-(4-methylsulfonylphenyl)tetrazole
SMILESCS(=O)(=O)c1ccc(-c2nnn(Cc3ccccc3)n2)cc1
InChIInChI=1S/C15H14N4O2S/c1-22(20,21)14-9-7-13(8-10-14)15-16-18-19(17-15)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyGBSVUNMYZXRPRZ-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.79
Rot. Bonds4

About 2-benzyl-5-(4-methylsulfonylphenyl)tetrazole

2-benzyl-5-(4-methylsulfonylphenyl)tetrazole (PubChem CID 2986356) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 2-benzyl-5-(4-methylsulfonylphenyl)tetrazole.

Molecular Properties

Compound Name2-benzyl-5-(4-methylsulfonylphenyl)tetrazole
PubChem CID2986356
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name2-benzyl-5-(4-methylsulfonylphenyl)tetrazole
SMILESCS(=O)(=O)c1ccc(-c2nnn(Cc3ccccc3)n2)cc1
InChIInChI=1S/C15H14N4O2S/c1-22(20,21)14-9-7-13(8-10-14)15-16-18-19(17-15)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyGBSVUNMYZXRPRZ-UHFFFAOYSA-N
XLogP1.79
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(4-methylsulfonylphenyl)tetrazole?
The IUPAC name of 2-benzyl-5-(4-methylsulfonylphenyl)tetrazole (CID 2986356) is 2-benzyl-5-(4-methylsulfonylphenyl)tetrazole.
What is the SMILES notation for 2-benzyl-5-(4-methylsulfonylphenyl)tetrazole?
The canonical SMILES for 2-benzyl-5-(4-methylsulfonylphenyl)tetrazole is CS(=O)(=O)c1ccc(-c2nnn(Cc3ccccc3)n2)cc1.
What is the InChIKey of 2-benzyl-5-(4-methylsulfonylphenyl)tetrazole?
The InChIKey is GBSVUNMYZXRPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-22(20,21)14-9-7-13(8-10-14)15-16-18-19(17-15)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3.
What are the key properties of 2-benzyl-5-(4-methylsulfonylphenyl)tetrazole?
2-benzyl-5-(4-methylsulfonylphenyl)tetrazole has a molecular weight of 314.37 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(4-methylsulfonylphenyl)tetrazole is sourced from PubChem (CID 2986356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).