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

C16H14N4S2 — CID 6493903

IUPAC6-(1-phenylpropyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCC(c1ccccc1)c1nn2c(-c3cccs3)nnc2s1
InChIInChI=1S/C16H14N4S2/c1-2-12(11-7-4-3-5-8-11)15-19-20-14(13-9-6-10-21-13)17-18-16(20)22-15/h3-10,12H,2H2,1H3
InChIKeyODFXNYIMNBBYHF-UHFFFAOYSA-N
MW326.45 g/mol
LogP4.46
Rot. Bonds4

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

6-(1-phenylpropyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 6493903) has the molecular formula C16H14N4S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 6-(1-phenylpropyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(1-phenylpropyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID6493903
Molecular FormulaC16H14N4S2
Molecular Weight326.45 g/mol
Exact Mass326.07
IUPAC Name6-(1-phenylpropyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCC(c1ccccc1)c1nn2c(-c3cccs3)nnc2s1
InChIInChI=1S/C16H14N4S2/c1-2-12(11-7-4-3-5-8-11)15-19-20-14(13-9-6-10-21-13)17-18-16(20)22-15/h3-10,12H,2H2,1H3
InChIKeyODFXNYIMNBBYHF-UHFFFAOYSA-N
XLogP4.46
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,6-Diphenyl-1,2,4-triazolo(3,4-b)(1,3,4)thiadiazole
CID 206167
6-(2-Methylphenyl)-3-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 664696
3-(2,4-Dichlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662849
3-(4-Chlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 664192
3-Benzyl-6-(2-thienyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 848719
1,2,4-Triazolo(3,4-b)(1,3,4)thiadiazole, 3-phenyl-6-(phenylmethyl)-
CID 7313623
6-(4-ethylphenyl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 2999101
3-Phenyl-6-(4,5,6,7-tetrahydro-1-benzothien-3-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3242447
6-[1,1'-biphenyl]-4-yl-3-(2-thienyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 2815978
3-(3-Methylphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662605
3-Phenyl-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662711
6-(2-Methylphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 663443

Frequently Asked Questions

What is the IUPAC name of 6-(1-phenylpropyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(1-phenylpropyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 6493903) is 6-(1-phenylpropyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(1-phenylpropyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(1-phenylpropyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCC(c1ccccc1)c1nn2c(-c3cccs3)nnc2s1.
What is the InChIKey of 6-(1-phenylpropyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ODFXNYIMNBBYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S2/c1-2-12(11-7-4-3-5-8-11)15-19-20-14(13-9-6-10-21-13)17-18-16(20)22-15/h3-10,12H,2H2,1H3.
What are the key properties of 6-(1-phenylpropyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(1-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 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-phenylpropyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 6493903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).