5-benzylsulfonyl-1-tert-butyltetrazole

C12H16N4O2S — CID 11129689

IUPAC5-benzylsulfonyl-1-tert-butyltetrazole
SMILESCC(C)(C)n1nnnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H16N4O2S/c1-12(2,3)16-11(13-14-15-16)19(17,18)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyCVLRQKIQLPBZMJ-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.40
Rot. Bonds3

About 5-benzylsulfonyl-1-tert-butyltetrazole

5-benzylsulfonyl-1-tert-butyltetrazole (PubChem CID 11129689) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 5-benzylsulfonyl-1-tert-butyltetrazole.

Molecular Properties

Compound Name5-benzylsulfonyl-1-tert-butyltetrazole
PubChem CID11129689
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name5-benzylsulfonyl-1-tert-butyltetrazole
SMILESCC(C)(C)n1nnnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H16N4O2S/c1-12(2,3)16-11(13-14-15-16)19(17,18)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyCVLRQKIQLPBZMJ-UHFFFAOYSA-N
XLogP1.40
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-benzylsulfonyl-1-tert-butyltetrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfonyl-1-tert-butyltetrazole?
The IUPAC name of 5-benzylsulfonyl-1-tert-butyltetrazole (CID 11129689) is 5-benzylsulfonyl-1-tert-butyltetrazole.
What is the SMILES notation for 5-benzylsulfonyl-1-tert-butyltetrazole?
The canonical SMILES for 5-benzylsulfonyl-1-tert-butyltetrazole is CC(C)(C)n1nnnc1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 5-benzylsulfonyl-1-tert-butyltetrazole?
The InChIKey is CVLRQKIQLPBZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-12(2,3)16-11(13-14-15-16)19(17,18)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of 5-benzylsulfonyl-1-tert-butyltetrazole?
5-benzylsulfonyl-1-tert-butyltetrazole has a molecular weight of 280.35 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfonyl-1-tert-butyltetrazole is sourced from PubChem (CID 11129689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).