N-ethyl-N-[[6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine

C17H21N5OS — CID 56593190

IUPACN-ethyl-N-[[6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine
SMILESC=CCOc1cccc(-c2nn3c(CN(CC)CC)nnc3s2)c1
InChIInChI=1S/C17H21N5OS/c1-4-10-23-14-9-7-8-13(11-14)16-20-22-15(12-21(5-2)6-3)18-19-17(22)24-16/h4,7-9,11H,1,5-6,10,12H2,2-3H3
InChIKeySDWFDZXNDMSQGM-UHFFFAOYSA-N
MW343.46 g/mol
LogP3.26
Rot. Bonds8

About N-ethyl-N-[[6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine

N-ethyl-N-[[6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine (PubChem CID 56593190) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is N-ethyl-N-[[6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[[6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine
PubChem CID56593190
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC NameN-ethyl-N-[[6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine
SMILESC=CCOc1cccc(-c2nn3c(CN(CC)CC)nnc3s2)c1
InChIInChI=1S/C17H21N5OS/c1-4-10-23-14-9-7-8-13(11-14)16-20-22-15(12-21(5-2)6-3)18-19-17(22)24-16/h4,7-9,11H,1,5-6,10,12H2,2-3H3
InChIKeySDWFDZXNDMSQGM-UHFFFAOYSA-N
XLogP3.26
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine?
The IUPAC name of N-ethyl-N-[[6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine (CID 56593190) is N-ethyl-N-[[6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine.
What is the SMILES notation for N-ethyl-N-[[6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine?
The canonical SMILES for N-ethyl-N-[[6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine is C=CCOc1cccc(-c2nn3c(CN(CC)CC)nnc3s2)c1.
What is the InChIKey of N-ethyl-N-[[6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine?
The InChIKey is SDWFDZXNDMSQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-4-10-23-14-9-7-8-13(11-14)16-20-22-15(12-21(5-2)6-3)18-19-17(22)24-16/h4,7-9,11H,1,5-6,10,12H2,2-3H3.
What are the key properties of N-ethyl-N-[[6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine?
N-ethyl-N-[[6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine has a molecular weight of 343.46 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 56593190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).