3-methyl-N-[3-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide

C20H15F3N6OS — CID 20941528

IUPAC3-methyl-N-[3-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
SMILESCc1cccc(C(=O)Nc2nc(-c3nnn(-c4ccccc4C(F)(F)F)c3C)ns2)c1
InChIInChI=1S/C20H15F3N6OS/c1-11-6-5-7-13(10-11)18(30)25-19-24-17(27-31-19)16-12(2)29(28-26-16)15-9-4-3-8-14(15)20(21,22)23/h3-10H,1-2H3,(H,24,25,27,30)
InChIKeyDPXORGPHLUUZSQ-UHFFFAOYSA-N
MW444.44 g/mol
LogP4.67
Rot. Bonds4

About 3-methyl-N-[3-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide

3-methyl-N-[3-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide (PubChem CID 20941528) has the molecular formula C20H15F3N6OS and a molecular weight of 444.44 g/mol. Its IUPAC name is 3-methyl-N-[3-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[3-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
PubChem CID20941528
Molecular FormulaC20H15F3N6OS
Molecular Weight444.44 g/mol
Exact Mass444.10
IUPAC Name3-methyl-N-[3-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
SMILESCc1cccc(C(=O)Nc2nc(-c3nnn(-c4ccccc4C(F)(F)F)c3C)ns2)c1
InChIInChI=1S/C20H15F3N6OS/c1-11-6-5-7-13(10-11)18(30)25-19-24-17(27-31-19)16-12(2)29(28-26-16)15-9-4-3-8-14(15)20(21,22)23/h3-10H,1-2H3,(H,24,25,27,30)
InChIKeyDPXORGPHLUUZSQ-UHFFFAOYSA-N
XLogP4.67
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-[3-[1-(2,3-dimethylphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide
CID 20941393
3-fluoro-N-[3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941406
3-chloro-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide
CID 20941197
N-[3-[1-(3-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide
CID 20941376
4-chloro-N-[3-[1-(2,5-difluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941189
2-methyl-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide
CID 20941428
4-chloro-N-[3-[1-(5-chloro-2-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 22424491
N-[3-[1-(3,5-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide
CID 20941308
4-methoxy-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide
CID 20941333
3,4-dimethyl-N-[3-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941398

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide?
The IUPAC name of 3-methyl-N-[3-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide (CID 20941528) is 3-methyl-N-[3-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[3-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide?
The canonical SMILES for 3-methyl-N-[3-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide is Cc1cccc(C(=O)Nc2nc(-c3nnn(-c4ccccc4C(F)(F)F)c3C)ns2)c1.
What is the InChIKey of 3-methyl-N-[3-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide?
The InChIKey is DPXORGPHLUUZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6OS/c1-11-6-5-7-13(10-11)18(30)25-19-24-17(27-31-19)16-12(2)29(28-26-16)15-9-4-3-8-14(15)20(21,22)23/h3-10H,1-2H3,(H,24,25,27,30).
What are the key properties of 3-methyl-N-[3-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide?
3-methyl-N-[3-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide has a molecular weight of 444.44 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide is sourced from PubChem (CID 20941528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).