2-(3-fluorophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione

C9H5FN4OS — CID 10537758

IUPAC2-(3-fluorophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione
SMILESFc1cccc(-c2nn3[nH]c(=S)nc3o2)c1
InChIInChI=1S/C9H5FN4OS/c10-6-3-1-2-5(4-6)7-12-14-9(15-7)11-8(16)13-14/h1-4H,(H,13,16)
InChIKeyHVDVNMWOYBFOGQ-UHFFFAOYSA-N
MW236.23 g/mol
LogP2.19
Rot. Bonds1

About 2-(3-fluorophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione

2-(3-fluorophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione (PubChem CID 10537758) has the molecular formula C9H5FN4OS and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione.

Molecular Properties

Compound Name2-(3-fluorophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione
PubChem CID10537758
Molecular FormulaC9H5FN4OS
Molecular Weight236.23 g/mol
Exact Mass236.02
IUPAC Name2-(3-fluorophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione
SMILESFc1cccc(-c2nn3[nH]c(=S)nc3o2)c1
InChIInChI=1S/C9H5FN4OS/c10-6-3-1-2-5(4-6)7-12-14-9(15-7)11-8(16)13-14/h1-4H,(H,13,16)
InChIKeyHVDVNMWOYBFOGQ-UHFFFAOYSA-N
XLogP2.19
TPSA59.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-2-(3-fluorophenyl)-[1,2,4]thiadiazolo[3,2-b][1,3,4]oxadiazol-6-imine
CID 10736389
2-(3-fluorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270052
3-(3-fluorophenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 139220637
(1R)-1-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 42046788
2-(3-fluorophenyl)-5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]sulfanyl]-1,3-benzoxazole
CID 141112890
1-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride
CID 71692413
5-(3-fluorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione
CID 25431
2-(3-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-1,3,4-oxadiazole
CID 25009809
2-(3-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole
CID 91682454
2-(3-fluorophenyl)-6-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]oxy]-1,3-benzoxazole
CID 141185714
6-(3-fluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106515384
2-(3-fluorophenyl)-5-piperidin-1-yl-[1,3]oxazolo[5,4-b]pyridine
CID 71256288

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione?
The IUPAC name of 2-(3-fluorophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione (CID 10537758) is 2-(3-fluorophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione.
What is the SMILES notation for 2-(3-fluorophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione?
The canonical SMILES for 2-(3-fluorophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione is Fc1cccc(-c2nn3[nH]c(=S)nc3o2)c1.
What is the InChIKey of 2-(3-fluorophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione?
The InChIKey is HVDVNMWOYBFOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FN4OS/c10-6-3-1-2-5(4-6)7-12-14-9(15-7)11-8(16)13-14/h1-4H,(H,13,16).
What are the key properties of 2-(3-fluorophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione?
2-(3-fluorophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione has a molecular weight of 236.23 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione is sourced from PubChem (CID 10537758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).