3,4-dimethyl-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzenesulfonamide

C21H22N4O2S2 — CID 20965799

IUPAC3,4-dimethyl-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2csc3nc(-c4ccccc4C)nn23)cc1C
InChIInChI=1S/C21H22N4O2S2/c1-14-8-9-18(12-16(14)3)29(26,27)22-11-10-17-13-28-21-23-20(24-25(17)21)19-7-5-4-6-15(19)2/h4-9,12-13,22H,10-11H2,1-3H3
InChIKeyQFBFJEUERWCRJR-UHFFFAOYSA-N
MW426.57 g/mol
LogP3.90
Rot. Bonds6

About 3,4-dimethyl-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzenesulfonamide

3,4-dimethyl-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzenesulfonamide (PubChem CID 20965799) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 3,4-dimethyl-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzenesulfonamide
PubChem CID20965799
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC Name3,4-dimethyl-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2csc3nc(-c4ccccc4C)nn23)cc1C
InChIInChI=1S/C21H22N4O2S2/c1-14-8-9-18(12-16(14)3)29(26,27)22-11-10-17-13-28-21-23-20(24-25(17)21)19-7-5-4-6-15(19)2/h4-9,12-13,22H,10-11H2,1-3H3
InChIKeyQFBFJEUERWCRJR-UHFFFAOYSA-N
XLogP3.90
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzenesulfonamide (CID 20965799) is 3,4-dimethyl-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCc2csc3nc(-c4ccccc4C)nn23)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzenesulfonamide?
The InChIKey is QFBFJEUERWCRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-14-8-9-18(12-16(14)3)29(26,27)22-11-10-17-13-28-21-23-20(24-25(17)21)19-7-5-4-6-15(19)2/h4-9,12-13,22H,10-11H2,1-3H3.
What are the key properties of 3,4-dimethyl-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzenesulfonamide?
3,4-dimethyl-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzenesulfonamide has a molecular weight of 426.57 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 20965799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).