N-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide

C21H20N6O3S — CID 20941234

IUPACN-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
SMILESCOc1ccc(-n2nnc(-c3nsc(NC(=O)c4ccc(C)cc4)n3)c2C)cc1OC
InChIInChI=1S/C21H20N6O3S/c1-12-5-7-14(8-6-12)20(28)23-21-22-19(25-31-21)18-13(2)27(26-24-18)15-9-10-16(29-3)17(11-15)30-4/h5-11H,1-4H3,(H,22,23,25,28)
InChIKeyPQUDQCFBFWLYMJ-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.67
Rot. Bonds6

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

N-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide (PubChem CID 20941234) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is N-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
PubChem CID20941234
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC NameN-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
SMILESCOc1ccc(-n2nnc(-c3nsc(NC(=O)c4ccc(C)cc4)n3)c2C)cc1OC
InChIInChI=1S/C21H20N6O3S/c1-12-5-7-14(8-6-12)20(28)23-21-22-19(25-31-21)18-13(2)27(26-24-18)15-9-10-16(29-3)17(11-15)30-4/h5-11H,1-4H3,(H,22,23,25,28)
InChIKeyPQUDQCFBFWLYMJ-UHFFFAOYSA-N
XLogP3.67
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methylbenzamide
CID 20941442
4-tert-butyl-N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 22424605
N-[3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941225
N-[3-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941229
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
N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 17012143
4-chloro-N-[3-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 22424487
N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide
CID 20941292
3-fluoro-N-[3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941406
N-[3-[1-(2-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941145

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide?
The IUPAC name of N-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide (CID 20941234) is N-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide is COc1ccc(-n2nnc(-c3nsc(NC(=O)c4ccc(C)cc4)n3)c2C)cc1OC.
What is the InChIKey of N-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide?
The InChIKey is PQUDQCFBFWLYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-12-5-7-14(8-6-12)20(28)23-21-22-19(25-31-21)18-13(2)27(26-24-18)15-9-10-16(29-3)17(11-15)30-4/h5-11H,1-4H3,(H,22,23,25,28).
What are the key properties of N-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide?
N-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide has a molecular weight of 436.50 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide is sourced from PubChem (CID 20941234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).