N-[3-[1-(2,3-dimethylphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide

C22H22N6OS — CID 20941393

IUPACN-[3-[1-(2,3-dimethylphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2nc(-c3nnn(-c4cccc(C)c4C)c3C)ns2)cc1C
InChIInChI=1S/C22H22N6OS/c1-12-9-10-17(11-14(12)3)21(29)24-22-23-20(26-30-22)19-16(5)28(27-25-19)18-8-6-7-13(2)15(18)4/h6-11H,1-5H3,(H,23,24,26,29)
InChIKeyTXCJMBZDSOICKK-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.58
Rot. Bonds4

About N-[3-[1-(2,3-dimethylphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide

N-[3-[1-(2,3-dimethylphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide (PubChem CID 20941393) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is N-[3-[1-(2,3-dimethylphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[3-[1-(2,3-dimethylphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide
PubChem CID20941393
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC NameN-[3-[1-(2,3-dimethylphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2nc(-c3nnn(-c4cccc(C)c4C)c3C)ns2)cc1C
InChIInChI=1S/C22H22N6OS/c1-12-9-10-17(11-14(12)3)21(29)24-22-23-20(26-30-22)19-16(5)28(27-25-19)18-8-6-7-13(2)15(18)4/h6-11H,1-5H3,(H,23,24,26,29)
InChIKeyTXCJMBZDSOICKK-UHFFFAOYSA-N
XLogP4.58
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[1-(3-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide
CID 20941376
3,4-dimethyl-N-[3-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941398
3-methyl-N-[3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941518
N-[3-[1-(2-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941145
3-methyl-N-[3-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941528
N-[3-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methoxybenzamide
CID 20941339
4-chloro-N-[3-[1-(5-chloro-2-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 22424491
4-chloro-N-[3-[1-(2,5-difluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941189
3-chloro-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide
CID 20941197
3-fluoro-N-[3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941406
N-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941234
N-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methylbenzamide
CID 20941442

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2,3-dimethylphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide?
The IUPAC name of N-[3-[1-(2,3-dimethylphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide (CID 20941393) is N-[3-[1-(2,3-dimethylphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[3-[1-(2,3-dimethylphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[3-[1-(2,3-dimethylphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)Nc2nc(-c3nnn(-c4cccc(C)c4C)c3C)ns2)cc1C.
What is the InChIKey of N-[3-[1-(2,3-dimethylphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide?
The InChIKey is TXCJMBZDSOICKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c1-12-9-10-17(11-14(12)3)21(29)24-22-23-20(26-30-22)19-16(5)28(27-25-19)18-8-6-7-13(2)15(18)4/h6-11H,1-5H3,(H,23,24,26,29).
What are the key properties of N-[3-[1-(2,3-dimethylphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide?
N-[3-[1-(2,3-dimethylphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide has a molecular weight of 418.53 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2,3-dimethylphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide is sourced from PubChem (CID 20941393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).