3-sulfanyl-3-[5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-1-ol

C11H10F3N3O2S — CID 57045346

IUPAC3-sulfanyl-3-[5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-1-ol
SMILESOCCC(S)c1noc(-c2cnccc2C(F)(F)F)n1
InChIInChI=1S/C11H10F3N3O2S/c12-11(13,14)7-1-3-15-5-6(7)10-16-9(17-19-10)8(20)2-4-18/h1,3,5,8,18,20H,2,4H2
InChIKeyNNOTVVVRJOLDNS-UHFFFAOYSA-N
MW305.28 g/mol
LogP2.50
Rot. Bonds4

About 3-sulfanyl-3-[5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-1-ol

3-sulfanyl-3-[5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-1-ol (PubChem CID 57045346) has the molecular formula C11H10F3N3O2S and a molecular weight of 305.28 g/mol. Its IUPAC name is 3-sulfanyl-3-[5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-sulfanyl-3-[5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-1-ol
PubChem CID57045346
Molecular FormulaC11H10F3N3O2S
Molecular Weight305.28 g/mol
Exact Mass305.04
IUPAC Name3-sulfanyl-3-[5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-1-ol
SMILESOCCC(S)c1noc(-c2cnccc2C(F)(F)F)n1
InChIInChI=1S/C11H10F3N3O2S/c12-11(13,14)7-1-3-15-5-6(7)10-16-9(17-19-10)8(20)2-4-18/h1,3,5,8,18,20H,2,4H2
InChIKeyNNOTVVVRJOLDNS-UHFFFAOYSA-N
XLogP2.50
TPSA72.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-3-[5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-1-ol?
The IUPAC name of 3-sulfanyl-3-[5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-1-ol (CID 57045346) is 3-sulfanyl-3-[5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-1-ol.
What is the SMILES notation for 3-sulfanyl-3-[5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-1-ol?
The canonical SMILES for 3-sulfanyl-3-[5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-1-ol is OCCC(S)c1noc(-c2cnccc2C(F)(F)F)n1.
What is the InChIKey of 3-sulfanyl-3-[5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-1-ol?
The InChIKey is NNOTVVVRJOLDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O2S/c12-11(13,14)7-1-3-15-5-6(7)10-16-9(17-19-10)8(20)2-4-18/h1,3,5,8,18,20H,2,4H2.
What are the key properties of 3-sulfanyl-3-[5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-1-ol?
3-sulfanyl-3-[5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-1-ol has a molecular weight of 305.28 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-3-[5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-1-ol is sourced from PubChem (CID 57045346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).