3-(4-butoxyphenyl)-N-(4-ethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

C21H23N5OS — CID 18874581

IUPAC3-(4-butoxyphenyl)-N-(4-ethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESCCCCOc1ccc(-c2nnc3sc(Nc4ccc(CC)cc4)nn23)cc1
InChIInChI=1S/C21H23N5OS/c1-3-5-14-27-18-12-8-16(9-13-18)19-23-24-21-26(19)25-20(28-21)22-17-10-6-15(4-2)7-11-17/h6-13H,3-5,14H2,1-2H3,(H,22,25)
InChIKeyUBYFLDDTILSCSV-UHFFFAOYSA-N
MW393.52 g/mol
LogP5.34
Rot. Bonds8

About 3-(4-butoxyphenyl)-N-(4-ethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

3-(4-butoxyphenyl)-N-(4-ethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (PubChem CID 18874581) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-N-(4-ethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-N-(4-ethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
PubChem CID18874581
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name3-(4-butoxyphenyl)-N-(4-ethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESCCCCOc1ccc(-c2nnc3sc(Nc4ccc(CC)cc4)nn23)cc1
InChIInChI=1S/C21H23N5OS/c1-3-5-14-27-18-12-8-16(9-13-18)19-23-24-21-26(19)25-20(28-21)22-17-10-6-15(4-2)7-11-17/h6-13H,3-5,14H2,1-2H3,(H,22,25)
InChIKeyUBYFLDDTILSCSV-UHFFFAOYSA-N
XLogP5.34
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(4-butoxyphenyl)-N-(4-ethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine with MolForge

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Related Compounds

3-(3-fluorophenyl)-6-(4-propoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 16766996
1-(4-butoxyphenyl)-2-(4-ethylphenyl)hydrazine
CID 177145678
4-butoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3477020
4-N-(4-butoxyphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544296
2-(4-ethylphenoxy)-N-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetamide
CID 53095747
N-[3-(4-ethylphenoxy)propyl]-4-methylaniline
CID 82096367
N-[3-(3-fluoro-4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanamide
CID 53095702
6-(4-ethoxyphenyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 934396
4-[[6-(4-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
CID 59339164
3-butoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 5025664
1-(4-hexoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 139086589
6-[(4-fluorophenoxy)methyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850660

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-N-(4-ethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The IUPAC name of 3-(4-butoxyphenyl)-N-(4-ethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (CID 18874581) is 3-(4-butoxyphenyl)-N-(4-ethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.
What is the SMILES notation for 3-(4-butoxyphenyl)-N-(4-ethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The canonical SMILES for 3-(4-butoxyphenyl)-N-(4-ethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is CCCCOc1ccc(-c2nnc3sc(Nc4ccc(CC)cc4)nn23)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-N-(4-ethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The InChIKey is UBYFLDDTILSCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-3-5-14-27-18-12-8-16(9-13-18)19-23-24-21-26(19)25-20(28-21)22-17-10-6-15(4-2)7-11-17/h6-13H,3-5,14H2,1-2H3,(H,22,25).
What are the key properties of 3-(4-butoxyphenyl)-N-(4-ethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
3-(4-butoxyphenyl)-N-(4-ethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine has a molecular weight of 393.52 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-N-(4-ethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is sourced from PubChem (CID 18874581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).