3-[5-[(3,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

C22H25N3O2S — CID 166399485

IUPAC3-[5-[(3,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCc1ccc(-c2nc(Cc3cc(C)cc(C)c3)n(C3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C22H25N3O2S/c1-15-4-6-19(7-5-15)22-23-21(13-18-11-16(2)10-17(3)12-18)25(24-22)20-8-9-28(26,27)14-20/h4-7,10-12,20H,8-9,13-14H2,1-3H3
InChIKeyOTSDFQOWLCGJQD-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.82
Rot. Bonds4

About 3-[5-[(3,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

3-[5-[(3,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (PubChem CID 166399485) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-[5-[(3,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[5-[(3,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
PubChem CID166399485
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name3-[5-[(3,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCc1ccc(-c2nc(Cc3cc(C)cc(C)c3)n(C3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C22H25N3O2S/c1-15-4-6-19(7-5-15)22-23-21(13-18-11-16(2)10-17(3)12-18)25(24-22)20-8-9-28(26,27)14-20/h4-7,10-12,20H,8-9,13-14H2,1-3H3
InChIKeyOTSDFQOWLCGJQD-UHFFFAOYSA-N
XLogP3.82
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[5-[(3,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (CID 166399485) is 3-[5-[(3,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[5-[(3,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[5-[(3,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is Cc1ccc(-c2nc(Cc3cc(C)cc(C)c3)n(C3CCS(=O)(=O)C3)n2)cc1.
What is the InChIKey of 3-[5-[(3,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is OTSDFQOWLCGJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-15-4-6-19(7-5-15)22-23-21(13-18-11-16(2)10-17(3)12-18)25(24-22)20-8-9-28(26,27)14-20/h4-7,10-12,20H,8-9,13-14H2,1-3H3.
What are the key properties of 3-[5-[(3,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
3-[5-[(3,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 395.53 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 166399485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).