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

C16H20ClN5O2S — CID 52995507

IUPAC4-[[6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine;hydrochloride
SMILESCOc1ccc(Cc2nn3c(CN4CCOCC4)nnc3s2)cc1.Cl
InChIInChI=1S/C16H19N5O2S.ClH/c1-22-13-4-2-12(3-5-13)10-15-19-21-14(17-18-16(21)24-15)11-20-6-8-23-9-7-20;/h2-5H,6-11H2,1H3;1H
InChIKeyULWJAFXRCAKPKK-UHFFFAOYSA-N
MW381.89 g/mol
LogP2.04
Rot. Bonds5

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

4-[[6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine;hydrochloride (PubChem CID 52995507) has the molecular formula C16H20ClN5O2S and a molecular weight of 381.89 g/mol. Its IUPAC name is 4-[[6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine;hydrochloride.

Molecular Properties

Compound Name4-[[6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine;hydrochloride
PubChem CID52995507
Molecular FormulaC16H20ClN5O2S
Molecular Weight381.89 g/mol
Exact Mass381.10
IUPAC Name4-[[6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine;hydrochloride
SMILESCOc1ccc(Cc2nn3c(CN4CCOCC4)nnc3s2)cc1.Cl
InChIInChI=1S/C16H19N5O2S.ClH/c1-22-13-4-2-12(3-5-13)10-15-19-21-14(17-18-16(21)24-15)11-20-6-8-23-9-7-20;/h2-5H,6-11H2,1H3;1H
InChIKeyULWJAFXRCAKPKK-UHFFFAOYSA-N
XLogP2.04
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine;hydrochloride?
The IUPAC name of 4-[[6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine;hydrochloride (CID 52995507) is 4-[[6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine;hydrochloride.
What is the SMILES notation for 4-[[6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine;hydrochloride?
The canonical SMILES for 4-[[6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine;hydrochloride is COc1ccc(Cc2nn3c(CN4CCOCC4)nnc3s2)cc1.Cl.
What is the InChIKey of 4-[[6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine;hydrochloride?
The InChIKey is ULWJAFXRCAKPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S.ClH/c1-22-13-4-2-12(3-5-13)10-15-19-21-14(17-18-16(21)24-15)11-20-6-8-23-9-7-20;/h2-5H,6-11H2,1H3;1H.
What are the key properties of 4-[[6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine;hydrochloride?
4-[[6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine;hydrochloride has a molecular weight of 381.89 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine;hydrochloride is sourced from PubChem (CID 52995507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).