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

C20H18N6OS — CID 20941518

IUPAC3-methyl-N-[3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
SMILESCc1cccc(C(=O)Nc2nc(-c3nnn(-c4cccc(C)c4)c3C)ns2)c1
InChIInChI=1S/C20H18N6OS/c1-12-6-4-8-15(10-12)19(27)22-20-21-18(24-28-20)17-14(3)26(25-23-17)16-9-5-7-13(2)11-16/h4-11H,1-3H3,(H,21,22,24,27)
InChIKeyODEPKRVXZKNYCW-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.96
Rot. Bonds4

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

3-methyl-N-[3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide (PubChem CID 20941518) has the molecular formula C20H18N6OS and a molecular weight of 390.47 g/mol. Its IUPAC name is 3-methyl-N-[3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
PubChem CID20941518
Molecular FormulaC20H18N6OS
Molecular Weight390.47 g/mol
Exact Mass390.13
IUPAC Name3-methyl-N-[3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
SMILESCc1cccc(C(=O)Nc2nc(-c3nnn(-c4cccc(C)c4)c3C)ns2)c1
InChIInChI=1S/C20H18N6OS/c1-12-6-4-8-15(10-12)19(27)22-20-21-18(24-28-20)17-14(3)26(25-23-17)16-9-5-7-13(2)11-16/h4-11H,1-3H3,(H,21,22,24,27)
InChIKeyODEPKRVXZKNYCW-UHFFFAOYSA-N
XLogP3.96
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide
CID 20941376
3-methyl-N-[3-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941528
3,4-dimethyl-N-[3-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941398
4-bromo-N-[3-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941282
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
N-[3-[1-(2,3-dimethylphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide
CID 20941393
N-[3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941225
2-methyl-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide
CID 20941428
N-[3-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941229

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide?
The IUPAC name of 3-methyl-N-[3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide (CID 20941518) is 3-methyl-N-[3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide?
The canonical SMILES for 3-methyl-N-[3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide is Cc1cccc(C(=O)Nc2nc(-c3nnn(-c4cccc(C)c4)c3C)ns2)c1.
What is the InChIKey of 3-methyl-N-[3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide?
The InChIKey is ODEPKRVXZKNYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6OS/c1-12-6-4-8-15(10-12)19(27)22-20-21-18(24-28-20)17-14(3)26(25-23-17)16-9-5-7-13(2)11-16/h4-11H,1-3H3,(H,21,22,24,27).
What are the key properties of 3-methyl-N-[3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide?
3-methyl-N-[3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide has a molecular weight of 390.47 g/mol, XLogP of 3.96, 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-(3-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide is sourced from PubChem (CID 20941518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).