3,4,5-trimethoxy-N-[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide

C20H19N5O4S — CID 22517783

IUPAC3,4,5-trimethoxy-N-[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide
SMILESCOc1cc(C(=O)Nc2nn3c(-c4ccc(C)cc4)nnc3s2)cc(OC)c1OC
InChIInChI=1S/C20H19N5O4S/c1-11-5-7-12(8-6-11)17-22-23-20-25(17)24-19(30-20)21-18(26)13-9-14(27-2)16(29-4)15(10-13)28-3/h5-10H,1-4H3,(H,21,24,26)
InChIKeyNOIXEXSPKSECJM-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.44
Rot. Bonds6

About 3,4,5-trimethoxy-N-[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide

3,4,5-trimethoxy-N-[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide (PubChem CID 22517783) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide
PubChem CID22517783
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Name3,4,5-trimethoxy-N-[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide
SMILESCOc1cc(C(=O)Nc2nn3c(-c4ccc(C)cc4)nnc3s2)cc(OC)c1OC
InChIInChI=1S/C20H19N5O4S/c1-11-5-7-12(8-6-11)17-22-23-20-25(17)24-19(30-20)21-18(26)13-9-14(27-2)16(29-4)15(10-13)28-3/h5-10H,1-4H3,(H,21,24,26)
InChIKeyNOIXEXSPKSECJM-UHFFFAOYSA-N
XLogP3.44
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4,5-trimethoxybenzamide
CID 22517786
3,4,5-trimethoxy-N-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide
CID 22517780
N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3-fluorobenzamide
CID 22517796
3,4,5-trimethoxy-N-[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]benzamide
CID 35182220
N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanamide
CID 22517840
3-methoxy-N-[3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide
CID 22517762
N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3-methylbutanamide
CID 22517879
3,4,5-trimethoxy-N-[5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 5209711
3,4,5-trimethoxy-N-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzamide
CID 135400173
3,4,5-trimethoxy-N-[3-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 17219540
3,4,5-trimethoxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 118707005
N-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-(trifluoromethyl)benzamide
CID 53095833

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide (CID 22517783) is 3,4,5-trimethoxy-N-[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide is COc1cc(C(=O)Nc2nn3c(-c4ccc(C)cc4)nnc3s2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide?
The InChIKey is NOIXEXSPKSECJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-11-5-7-12(8-6-11)17-22-23-20-25(17)24-19(30-20)21-18(26)13-9-14(27-2)16(29-4)15(10-13)28-3/h5-10H,1-4H3,(H,21,24,26).
What are the key properties of 3,4,5-trimethoxy-N-[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide?
3,4,5-trimethoxy-N-[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide has a molecular weight of 425.47 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide is sourced from PubChem (CID 22517783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).