N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4,5-trimethoxybenzamide

C21H21N5O6S — CID 22517786

IUPACN-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1ccc(-c2nnc3sc(NC(=O)c4cc(OC)c(OC)c(OC)c4)nn23)cc1OC
InChIInChI=1S/C21H21N5O6S/c1-28-13-7-6-11(8-14(13)29-2)18-23-24-21-26(18)25-20(33-21)22-19(27)12-9-15(30-3)17(32-5)16(10-12)31-4/h6-10H,1-5H3,(H,22,25,27)
InChIKeyYDHJTNCGMNDSDB-UHFFFAOYSA-N
MW471.50 g/mol
LogP3.15
Rot. Bonds8

About N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4,5-trimethoxybenzamide

N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4,5-trimethoxybenzamide (PubChem CID 22517786) has the molecular formula C21H21N5O6S and a molecular weight of 471.50 g/mol. Its IUPAC name is N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4,5-trimethoxybenzamide
PubChem CID22517786
Molecular FormulaC21H21N5O6S
Molecular Weight471.50 g/mol
Exact Mass471.12
IUPAC NameN-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1ccc(-c2nnc3sc(NC(=O)c4cc(OC)c(OC)c(OC)c4)nn23)cc1OC
InChIInChI=1S/C21H21N5O6S/c1-28-13-7-6-11(8-14(13)29-2)18-23-24-21-26(18)25-20(33-21)22-19(27)12-9-15(30-3)17(32-5)16(10-12)31-4/h6-10H,1-5H3,(H,22,25,27)
InChIKeyYDHJTNCGMNDSDB-UHFFFAOYSA-N
XLogP3.15
TPSA118.33 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

3,4,5-trimethoxy-N-[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide
CID 22517783
N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3-fluorobenzamide
CID 22517796
N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanamide
CID 22517840
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-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide
CID 22517780
3-methoxy-N-[3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide
CID 22517762
3,4,5-trimethoxy-N-[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]benzamide
CID 35182220
6-pyridin-4-yl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 665983
3-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4895078
3-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3163918
N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 2047594
3-(3,4-dimethoxyphenyl)-6-[(E)-2-(4-methylphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42647846

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4,5-trimethoxybenzamide (CID 22517786) is N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4,5-trimethoxybenzamide is COc1ccc(-c2nnc3sc(NC(=O)c4cc(OC)c(OC)c(OC)c4)nn23)cc1OC.
What is the InChIKey of N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is YDHJTNCGMNDSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O6S/c1-28-13-7-6-11(8-14(13)29-2)18-23-24-21-26(18)25-20(33-21)22-19(27)12-9-15(30-3)17(32-5)16(10-12)31-4/h6-10H,1-5H3,(H,22,25,27).
What are the key properties of N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4,5-trimethoxybenzamide?
N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 471.50 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 22517786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).