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

C19H16N6O2S — CID 20941333

IUPAC4-methoxy-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nc(-c3nnn(-c4ccccc4)c3C)ns2)cc1
InChIInChI=1S/C19H16N6O2S/c1-12-16(22-24-25(12)14-6-4-3-5-7-14)17-20-19(28-23-17)21-18(26)13-8-10-15(27-2)11-9-13/h3-11H,1-2H3,(H,20,21,23,26)
InChIKeySMHNKLDKKBTSEG-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.36
Rot. Bonds5

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

4-methoxy-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide (PubChem CID 20941333) has the molecular formula C19H16N6O2S and a molecular weight of 392.44 g/mol. Its IUPAC name is 4-methoxy-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide
PubChem CID20941333
Molecular FormulaC19H16N6O2S
Molecular Weight392.44 g/mol
Exact Mass392.11
IUPAC Name4-methoxy-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nc(-c3nnn(-c4ccccc4)c3C)ns2)cc1
InChIInChI=1S/C19H16N6O2S/c1-12-16(22-24-25(12)14-6-4-3-5-7-14)17-20-19(28-23-17)21-18(26)13-8-10-15(27-2)11-9-13/h3-11H,1-2H3,(H,20,21,23,26)
InChIKeySMHNKLDKKBTSEG-UHFFFAOYSA-N
XLogP3.36
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[1-(3,5-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide
CID 20941308
N-[3-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methoxybenzamide
CID 20941339
2-methyl-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide
CID 20941428
N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide
CID 20941292
N-[3-[1-(2-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941145
3-chloro-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide
CID 20941197
N-[3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941225
N-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941234
N-[3-[1-(2,5-difluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methoxybenzamide
CID 20941359
N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]furan-2-carboxamide
CID 46506758
N-[3-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941229
4-bromo-N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941260

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide?
The IUPAC name of 4-methoxy-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide (CID 20941333) is 4-methoxy-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide is COc1ccc(C(=O)Nc2nc(-c3nnn(-c4ccccc4)c3C)ns2)cc1.
What is the InChIKey of 4-methoxy-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide?
The InChIKey is SMHNKLDKKBTSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2S/c1-12-16(22-24-25(12)14-6-4-3-5-7-14)17-20-19(28-23-17)21-18(26)13-8-10-15(27-2)11-9-13/h3-11H,1-2H3,(H,20,21,23,26).
What are the key properties of 4-methoxy-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide?
4-methoxy-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide has a molecular weight of 392.44 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide is sourced from PubChem (CID 20941333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).