4-[2-[bis(propan-2-ylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole

C22H27N3O2S3 — CID 138970417

IUPAC4-[2-[bis(propan-2-ylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccccc3C(SC(C)C)SC(C)C)nn2)cc1
InChIInChI=1S/C22H27N3O2S3/c1-15(2)28-22(29-16(3)4)20-9-7-6-8-19(20)21-14-25(24-23-21)30(26,27)18-12-10-17(5)11-13-18/h6-16,22H,1-5H3
InChIKeyFJCMWFLMYIHLKO-UHFFFAOYSA-N
MW461.68 g/mol
LogP5.77
Rot. Bonds8

About 4-[2-[bis(propan-2-ylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole

4-[2-[bis(propan-2-ylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole (PubChem CID 138970417) has the molecular formula C22H27N3O2S3 and a molecular weight of 461.68 g/mol. Its IUPAC name is 4-[2-[bis(propan-2-ylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole.

Molecular Properties

Compound Name4-[2-[bis(propan-2-ylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole
PubChem CID138970417
Molecular FormulaC22H27N3O2S3
Molecular Weight461.68 g/mol
Exact Mass461.13
IUPAC Name4-[2-[bis(propan-2-ylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccccc3C(SC(C)C)SC(C)C)nn2)cc1
InChIInChI=1S/C22H27N3O2S3/c1-15(2)28-22(29-16(3)4)20-9-7-6-8-19(20)21-14-25(24-23-21)30(26,27)18-12-10-17(5)11-13-18/h6-16,22H,1-5H3
InChIKeyFJCMWFLMYIHLKO-UHFFFAOYSA-N
XLogP5.77
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.68
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[2-[bis(propan-2-ylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole 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 4-[2-[bis(propan-2-ylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole?
The IUPAC name of 4-[2-[bis(propan-2-ylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole (CID 138970417) is 4-[2-[bis(propan-2-ylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole.
What is the SMILES notation for 4-[2-[bis(propan-2-ylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole?
The canonical SMILES for 4-[2-[bis(propan-2-ylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole is Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3C(SC(C)C)SC(C)C)nn2)cc1.
What is the InChIKey of 4-[2-[bis(propan-2-ylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole?
The InChIKey is FJCMWFLMYIHLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S3/c1-15(2)28-22(29-16(3)4)20-9-7-6-8-19(20)21-14-25(24-23-21)30(26,27)18-12-10-17(5)11-13-18/h6-16,22H,1-5H3.
What are the key properties of 4-[2-[bis(propan-2-ylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole?
4-[2-[bis(propan-2-ylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole has a molecular weight of 461.68 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis(propan-2-ylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole is sourced from PubChem (CID 138970417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).