4-(3-sulfanylidene-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide

C12H10F3N3O2S — CID 144595503

IUPAC4-(3-sulfanylidene-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide
SMILESO=C(NCCC(F)(F)F)c1ccc(-c2nc(=S)[nH]o2)cc1
InChIInChI=1S/C12H10F3N3O2S/c13-12(14,15)5-6-16-9(19)7-1-3-8(4-2-7)10-17-11(21)18-20-10/h1-4H,5-6H2,(H,16,19)(H,18,21)
InChIKeyMLMIRDGEWXDOTF-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.08
Rot. Bonds4

About 4-(3-sulfanylidene-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide

4-(3-sulfanylidene-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide (PubChem CID 144595503) has the molecular formula C12H10F3N3O2S and a molecular weight of 317.29 g/mol. Its IUPAC name is 4-(3-sulfanylidene-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide.

Molecular Properties

Compound Name4-(3-sulfanylidene-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide
PubChem CID144595503
Molecular FormulaC12H10F3N3O2S
Molecular Weight317.29 g/mol
Exact Mass317.04
IUPAC Name4-(3-sulfanylidene-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide
SMILESO=C(NCCC(F)(F)F)c1ccc(-c2nc(=S)[nH]o2)cc1
InChIInChI=1S/C12H10F3N3O2S/c13-12(14,15)5-6-16-9(19)7-1-3-8(4-2-7)10-17-11(21)18-20-10/h1-4H,5-6H2,(H,16,19)(H,18,21)
InChIKeyMLMIRDGEWXDOTF-UHFFFAOYSA-N
XLogP3.08
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-sulfanylidene-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide?
The IUPAC name of 4-(3-sulfanylidene-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide (CID 144595503) is 4-(3-sulfanylidene-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide.
What is the SMILES notation for 4-(3-sulfanylidene-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide?
The canonical SMILES for 4-(3-sulfanylidene-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide is O=C(NCCC(F)(F)F)c1ccc(-c2nc(=S)[nH]o2)cc1.
What is the InChIKey of 4-(3-sulfanylidene-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide?
The InChIKey is MLMIRDGEWXDOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2S/c13-12(14,15)5-6-16-9(19)7-1-3-8(4-2-7)10-17-11(21)18-20-10/h1-4H,5-6H2,(H,16,19)(H,18,21).
What are the key properties of 4-(3-sulfanylidene-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide?
4-(3-sulfanylidene-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide has a molecular weight of 317.29 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-sulfanylidene-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoropropyl)benzamide is sourced from PubChem (CID 144595503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).