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

C16H14N4OS — CID 6493842

IUPAC3-(furan-2-yl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCC(c1ccccc1)c1nn2c(-c3ccco3)nnc2s1
InChIInChI=1S/C16H14N4OS/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
InChIKeyXMVZMOJGOZKSTL-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.99
Rot. Bonds4

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

3-(furan-2-yl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 6493842) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-(furan-2-yl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(furan-2-yl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID6493842
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name3-(furan-2-yl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCC(c1ccccc1)c1nn2c(-c3ccco3)nnc2s1
InChIInChI=1S/C16H14N4OS/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
InChIKeyXMVZMOJGOZKSTL-UHFFFAOYSA-N
XLogP3.99
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-methoxyphenyl)-6-[(1R)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 41133940
3-(3,4-dimethoxyphenyl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 17190051
3,6-bis(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 655862
N-[[3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline
CID 4898446
6-(3,5-dimethoxyphenyl)-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5311864
3-(furan-2-yl)-6-[(4-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 665474
2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine
CID 114353290
3-(furan-2-yl)-6-[2-(furan-2-yl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4897639
6-[(2-chlorophenoxy)methyl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4895175
6-(1-benzofuran-2-yl)-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3163955
3-(furan-2-yl)-6-(1H-pyrrol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135915288
6-(4-chloro-1-methylpyrazol-5-yl)-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56761383

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(furan-2-yl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 6493842) is 3-(furan-2-yl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(furan-2-yl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(furan-2-yl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCC(c1ccccc1)c1nn2c(-c3ccco3)nnc2s1.
What is the InChIKey of 3-(furan-2-yl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is XMVZMOJGOZKSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/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 3-(furan-2-yl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(furan-2-yl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 310.38 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 6493842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).