4-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine

C16H19N5O3S — CID 44615595

IUPAC4-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine
SMILESCOc1ccc(-c2nn3c(CN4CCOCC4)nnc3s2)cc1OC
InChIInChI=1S/C16H19N5O3S/c1-22-12-4-3-11(9-13(12)23-2)15-19-21-14(17-18-16(21)25-15)10-20-5-7-24-8-6-20/h3-4,9H,5-8,10H2,1-2H3
InChIKeySIKNWOUOPJWTGI-UHFFFAOYSA-N
MW361.43 g/mol
LogP1.70
Rot. Bonds5

About 4-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine

4-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine (PubChem CID 44615595) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is 4-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine
PubChem CID44615595
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Name4-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine
SMILESCOc1ccc(-c2nn3c(CN4CCOCC4)nnc3s2)cc1OC
InChIInChI=1S/C16H19N5O3S/c1-22-12-4-3-11(9-13(12)23-2)15-19-21-14(17-18-16(21)25-15)10-20-5-7-24-8-6-20/h3-4,9H,5-8,10H2,1-2H3
InChIKeySIKNWOUOPJWTGI-UHFFFAOYSA-N
XLogP1.70
TPSA74.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine?
The IUPAC name of 4-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine (CID 44615595) is 4-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine is COc1ccc(-c2nn3c(CN4CCOCC4)nnc3s2)cc1OC.
What is the InChIKey of 4-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine?
The InChIKey is SIKNWOUOPJWTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-22-12-4-3-11(9-13(12)23-2)15-19-21-14(17-18-16(21)25-15)10-20-5-7-24-8-6-20/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 4-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine?
4-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine has a molecular weight of 361.43 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine is sourced from PubChem (CID 44615595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).