N-[3-[1-(2-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methoxybenzamide

C21H20N6O3S — CID 20941479

IUPACN-[3-[1-(2-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methoxybenzamide
SMILESCCOc1ccccc1-n1nnc(-c2nsc(NC(=O)c3ccccc3OC)n2)c1C
InChIInChI=1S/C21H20N6O3S/c1-4-30-17-12-8-6-10-15(17)27-13(2)18(24-26-27)19-22-21(31-25-19)23-20(28)14-9-5-7-11-16(14)29-3/h5-12H,4H2,1-3H3,(H,22,23,25,28)
InChIKeyPNDKVTIQYGELSB-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.75
Rot. Bonds7

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

N-[3-[1-(2-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methoxybenzamide (PubChem CID 20941479) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is N-[3-[1-(2-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[1-(2-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methoxybenzamide
PubChem CID20941479
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC NameN-[3-[1-(2-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methoxybenzamide
SMILESCCOc1ccccc1-n1nnc(-c2nsc(NC(=O)c3ccccc3OC)n2)c1C
InChIInChI=1S/C21H20N6O3S/c1-4-30-17-12-8-6-10-15(17)27-13(2)18(24-26-27)19-22-21(31-25-19)23-20(28)14-9-5-7-11-16(14)29-3/h5-12H,4H2,1-3H3,(H,22,23,25,28)
InChIKeyPNDKVTIQYGELSB-UHFFFAOYSA-N
XLogP3.75
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[1-(2-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941145
2-chloro-N-[3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 22424457
N-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methylbenzamide
CID 20941442
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
4-chloro-N-[3-[1-(5-chloro-2-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 22424491
4-methoxy-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide
CID 20941333
N-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941234
N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-methoxybenzamide
CID 17012358
N-[3-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methylbenzamide
CID 20941437
N-[3-[1-(3,5-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide
CID 20941308
N-[3-[1-(2,3-dimethylphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide
CID 20941393

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methoxybenzamide?
The IUPAC name of N-[3-[1-(2-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methoxybenzamide (CID 20941479) is N-[3-[1-(2-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[3-[1-(2-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methoxybenzamide?
The canonical SMILES for N-[3-[1-(2-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methoxybenzamide is CCOc1ccccc1-n1nnc(-c2nsc(NC(=O)c3ccccc3OC)n2)c1C.
What is the InChIKey of N-[3-[1-(2-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methoxybenzamide?
The InChIKey is PNDKVTIQYGELSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-4-30-17-12-8-6-10-15(17)27-13(2)18(24-26-27)19-22-21(31-25-19)23-20(28)14-9-5-7-11-16(14)29-3/h5-12H,4H2,1-3H3,(H,22,23,25,28).
What are the key properties of N-[3-[1-(2-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methoxybenzamide?
N-[3-[1-(2-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methoxybenzamide has a molecular weight of 436.50 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methoxybenzamide is sourced from PubChem (CID 20941479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).