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

C30H27N3O2S3 — CID 138971107

IUPAC4-[2-[bis[(4-methylphenyl)sulfanyl]methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole
SMILESCc1ccc(SC(Sc2ccc(C)cc2)c2ccccc2-c2cn(S(=O)(=O)c3ccc(C)cc3)nn2)cc1
InChIInChI=1S/C30H27N3O2S3/c1-21-8-14-24(15-9-21)36-30(37-25-16-10-22(2)11-17-25)28-7-5-4-6-27(28)29-20-33(32-31-29)38(34,35)26-18-12-23(3)13-19-26/h4-20,30H,1-3H3
InChIKeyJMOWKGJTPBSBFS-UHFFFAOYSA-N
MW557.77 g/mol
LogP7.69
Rot. Bonds8

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

4-[2-[bis[(4-methylphenyl)sulfanyl]methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole (PubChem CID 138971107) has the molecular formula C30H27N3O2S3 and a molecular weight of 557.77 g/mol. Its IUPAC name is 4-[2-[bis[(4-methylphenyl)sulfanyl]methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole.

Molecular Properties

Compound Name4-[2-[bis[(4-methylphenyl)sulfanyl]methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole
PubChem CID138971107
Molecular FormulaC30H27N3O2S3
Molecular Weight557.77 g/mol
Exact Mass557.13
IUPAC Name4-[2-[bis[(4-methylphenyl)sulfanyl]methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole
SMILESCc1ccc(SC(Sc2ccc(C)cc2)c2ccccc2-c2cn(S(=O)(=O)c3ccc(C)cc3)nn2)cc1
InChIInChI=1S/C30H27N3O2S3/c1-21-8-14-24(15-9-21)36-30(37-25-16-10-22(2)11-17-25)28-7-5-4-6-27(28)29-20-33(32-31-29)38(34,35)26-18-12-23(3)13-19-26/h4-20,30H,1-3H3
InChIKeyJMOWKGJTPBSBFS-UHFFFAOYSA-N
XLogP7.69
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.77
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis[(4-methylphenyl)sulfanyl]methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole?
The IUPAC name of 4-[2-[bis[(4-methylphenyl)sulfanyl]methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole (CID 138971107) is 4-[2-[bis[(4-methylphenyl)sulfanyl]methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole.
What is the SMILES notation for 4-[2-[bis[(4-methylphenyl)sulfanyl]methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole?
The canonical SMILES for 4-[2-[bis[(4-methylphenyl)sulfanyl]methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole is Cc1ccc(SC(Sc2ccc(C)cc2)c2ccccc2-c2cn(S(=O)(=O)c3ccc(C)cc3)nn2)cc1.
What is the InChIKey of 4-[2-[bis[(4-methylphenyl)sulfanyl]methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole?
The InChIKey is JMOWKGJTPBSBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O2S3/c1-21-8-14-24(15-9-21)36-30(37-25-16-10-22(2)11-17-25)28-7-5-4-6-27(28)29-20-33(32-31-29)38(34,35)26-18-12-23(3)13-19-26/h4-20,30H,1-3H3.
What are the key properties of 4-[2-[bis[(4-methylphenyl)sulfanyl]methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole?
4-[2-[bis[(4-methylphenyl)sulfanyl]methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole has a molecular weight of 557.77 g/mol, XLogP of 7.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis[(4-methylphenyl)sulfanyl]methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole is sourced from PubChem (CID 138971107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).