4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-4-amine

C8H10F3N3OS — CID 61339321

IUPAC4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-4-amine
SMILESNC1(c2noc(C(F)(F)F)n2)CCSCC1
InChIInChI=1S/C8H10F3N3OS/c9-8(10,11)6-13-5(14-15-6)7(12)1-3-16-4-2-7/h1-4,12H2
InChIKeyYWEQCKAPXVUSQH-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.77
Rot. Bonds1

About 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-4-amine

4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-4-amine (PubChem CID 61339321) has the molecular formula C8H10F3N3OS and a molecular weight of 253.25 g/mol. Its IUPAC name is 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-4-amine.

Molecular Properties

Compound Name4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-4-amine
PubChem CID61339321
Molecular FormulaC8H10F3N3OS
Molecular Weight253.25 g/mol
Exact Mass253.05
IUPAC Name4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-4-amine
SMILESNC1(c2noc(C(F)(F)F)n2)CCSCC1
InChIInChI=1S/C8H10F3N3OS/c9-8(10,11)6-13-5(14-15-6)7(12)1-3-16-4-2-7/h1-4,12H2
InChIKeyYWEQCKAPXVUSQH-UHFFFAOYSA-N
XLogP1.77
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-4-amine?
The IUPAC name of 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-4-amine (CID 61339321) is 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-4-amine.
What is the SMILES notation for 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-4-amine?
The canonical SMILES for 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-4-amine is NC1(c2noc(C(F)(F)F)n2)CCSCC1.
What is the InChIKey of 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-4-amine?
The InChIKey is YWEQCKAPXVUSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3OS/c9-8(10,11)6-13-5(14-15-6)7(12)1-3-16-4-2-7/h1-4,12H2.
What are the key properties of 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-4-amine?
4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-4-amine has a molecular weight of 253.25 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-4-amine is sourced from PubChem (CID 61339321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).