3-(4-butoxyphenyl)-6-(furan-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H18N4O2S — CID 2747860

IUPAC3-(4-butoxyphenyl)-6-(furan-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCCOc1ccc(-c2nnc3n2NC(c2ccco2)S3)cc1
InChIInChI=1S/C17H18N4O2S/c1-2-3-10-22-13-8-6-12(7-9-13)15-18-19-17-21(15)20-16(24-17)14-5-4-11-23-14/h4-9,11,16,20H,2-3,10H2,1H3
InChIKeyUJCRQMWCQMVEMO-UHFFFAOYSA-N
MW342.42 g/mol
LogP4.07
Rot. Bonds6

About 3-(4-butoxyphenyl)-6-(furan-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(4-butoxyphenyl)-6-(furan-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2747860) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-6-(furan-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-6-(furan-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2747860
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name3-(4-butoxyphenyl)-6-(furan-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCCOc1ccc(-c2nnc3n2NC(c2ccco2)S3)cc1
InChIInChI=1S/C17H18N4O2S/c1-2-3-10-22-13-8-6-12(7-9-13)15-18-19-17-21(15)20-16(24-17)14-5-4-11-23-14/h4-9,11,16,20H,2-3,10H2,1H3
InChIKeyUJCRQMWCQMVEMO-UHFFFAOYSA-N
XLogP4.07
TPSA65.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.07
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)-6-(furan-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-6-(furan-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-butoxyphenyl)-6-(furan-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2747860) is 3-(4-butoxyphenyl)-6-(furan-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(4-butoxyphenyl)-6-(furan-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-butoxyphenyl)-6-(furan-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCCCOc1ccc(-c2nnc3n2NC(c2ccco2)S3)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-6-(furan-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is UJCRQMWCQMVEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-2-3-10-22-13-8-6-12(7-9-13)15-18-19-17-21(15)20-16(24-17)14-5-4-11-23-14/h4-9,11,16,20H,2-3,10H2,1H3.
What are the key properties of 3-(4-butoxyphenyl)-6-(furan-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-butoxyphenyl)-6-(furan-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 342.42 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-6-(furan-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2747860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).