3-[2-(4-ethoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

C13H15N5O2S — CID 39435547

IUPAC3-[2-(4-ethoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESCCOc1ccc(OCCc2nnc3sc(N)nn23)cc1
InChIInChI=1S/C13H15N5O2S/c1-2-19-9-3-5-10(6-4-9)20-8-7-11-15-16-13-18(11)17-12(14)21-13/h3-6H,2,7-8H2,1H3,(H2,14,17)
InChIKeyXPCXHXJCRQAMBN-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.79
Rot. Bonds6

About 3-[2-(4-ethoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

3-[2-(4-ethoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (PubChem CID 39435547) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-[2-(4-ethoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.

Molecular Properties

Compound Name3-[2-(4-ethoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
PubChem CID39435547
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name3-[2-(4-ethoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESCCOc1ccc(OCCc2nnc3sc(N)nn23)cc1
InChIInChI=1S/C13H15N5O2S/c1-2-19-9-3-5-10(6-4-9)20-8-7-11-15-16-13-18(11)17-12(14)21-13/h3-6H,2,7-8H2,1H3,(H2,14,17)
InChIKeyXPCXHXJCRQAMBN-UHFFFAOYSA-N
XLogP1.79
TPSA87.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[2-(4-ethoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine with MolForge

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Related Compounds

3-[2-(2-methoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 39397517
3-(aminomethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 82468081
3-[(2,5-dimethylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 39374269
2-[3-(2-methoxyethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 82048226
3-(benzimidazol-1-ylmethyl)-6-(4-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1234054
2-(6-ethoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)ethanamine
CID 82167442
2-(4-ethylphenoxy)-N-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetamide
CID 53095747
3-[(4-fluorophenoxy)methyl]-6-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850539
5-[4-(4-ethoxyphenyl)phenyl]-1,3,4-thiadiazol-2-amine
CID 22713200
5-(4-ethoxyphenyl)-3-methylimidazol-4-amine
CID 62018469
3-(ethylsulfanylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 138106487
3-butyl-6-(3,4-diethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 25020869

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The IUPAC name of 3-[2-(4-ethoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (CID 39435547) is 3-[2-(4-ethoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.
What is the SMILES notation for 3-[2-(4-ethoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The canonical SMILES for 3-[2-(4-ethoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is CCOc1ccc(OCCc2nnc3sc(N)nn23)cc1.
What is the InChIKey of 3-[2-(4-ethoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The InChIKey is XPCXHXJCRQAMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S/c1-2-19-9-3-5-10(6-4-9)20-8-7-11-15-16-13-18(11)17-12(14)21-13/h3-6H,2,7-8H2,1H3,(H2,14,17).
What are the key properties of 3-[2-(4-ethoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
3-[2-(4-ethoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine has a molecular weight of 305.36 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is sourced from PubChem (CID 39435547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).