6-(3-phenylpropyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C16H14N4S2 — CID 6493904

IUPAC6-(3-phenylpropyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(CCCc2nn3c(-c4cccs4)nnc3s2)cc1
InChIInChI=1S/C16H14N4S2/c1-2-6-12(7-3-1)8-4-10-14-19-20-15(13-9-5-11-21-13)17-18-16(20)22-14/h1-3,5-7,9,11H,4,8,10H2
InChIKeyODBPIERZPUGMHS-UHFFFAOYSA-N
MW326.45 g/mol
LogP4.09
Rot. Bonds5

About 6-(3-phenylpropyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(3-phenylpropyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 6493904) has the molecular formula C16H14N4S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 6-(3-phenylpropyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(3-phenylpropyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID6493904
Molecular FormulaC16H14N4S2
Molecular Weight326.45 g/mol
Exact Mass326.07
IUPAC Name6-(3-phenylpropyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(CCCc2nn3c(-c4cccs4)nnc3s2)cc1
InChIInChI=1S/C16H14N4S2/c1-2-6-12(7-3-1)8-4-10-14-19-20-15(13-9-5-11-21-13)17-18-16(20)22-14/h1-3,5-7,9,11H,4,8,10H2
InChIKeyODBPIERZPUGMHS-UHFFFAOYSA-N
XLogP4.09
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-phenylpropyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(3-phenylpropyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 6493904) is 6-(3-phenylpropyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(3-phenylpropyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(3-phenylpropyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(CCCc2nn3c(-c4cccs4)nnc3s2)cc1.
What is the InChIKey of 6-(3-phenylpropyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ODBPIERZPUGMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S2/c1-2-6-12(7-3-1)8-4-10-14-19-20-15(13-9-5-11-21-13)17-18-16(20)22-14/h1-3,5-7,9,11H,4,8,10H2.
What are the key properties of 6-(3-phenylpropyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(3-phenylpropyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 326.45 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-phenylpropyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 6493904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).