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

C12H10F3N3OS — CID 43560032

IUPAC4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydrothiochromen-4-amine
SMILESNC1(c2noc(C(F)(F)F)n2)CCSc2ccccc21
InChIInChI=1S/C12H10F3N3OS/c13-12(14,15)10-17-9(18-19-10)11(16)5-6-20-8-4-2-1-3-7(8)11/h1-4H,5-6,16H2
InChIKeyJDXMWAYYPDKHDU-UHFFFAOYSA-N
MW301.29 g/mol
LogP2.79
Rot. Bonds1

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

4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydrothiochromen-4-amine (PubChem CID 43560032) has the molecular formula C12H10F3N3OS and a molecular weight of 301.29 g/mol. Its IUPAC name is 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydrothiochromen-4-amine.

Molecular Properties

Compound Name4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydrothiochromen-4-amine
PubChem CID43560032
Molecular FormulaC12H10F3N3OS
Molecular Weight301.29 g/mol
Exact Mass301.05
IUPAC Name4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydrothiochromen-4-amine
SMILESNC1(c2noc(C(F)(F)F)n2)CCSc2ccccc21
InChIInChI=1S/C12H10F3N3OS/c13-12(14,15)10-17-9(18-19-10)11(16)5-6-20-8-4-2-1-3-7(8)11/h1-4H,5-6,16H2
InChIKeyJDXMWAYYPDKHDU-UHFFFAOYSA-N
XLogP2.79
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,2,4-oxadiazol-3-yl)-2,3-dihydrothiochromen-4-amine
CID 43559202
5-fluoro-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-amine
CID 116531567
1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 91641536
3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]oxolan-3-amine
CID 63333278
1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3-dihydroinden-1-amine
CID 43559220
5,5-dimethyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine
CID 79947623
N-phenyl-4-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzamide
CID 146461203
1-[5-[2-(2-methylphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120855344
1-[5-[2-(2-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863796
4-ethyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 65085475
4-hydroxy-2,3-dihydrothiochromene-4-carboxamide
CID 62213241
4'-amino-1'-propan-2-ylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-2'-one
CID 79968138

Frequently Asked Questions

What is the IUPAC name of 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydrothiochromen-4-amine?
The IUPAC name of 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydrothiochromen-4-amine (CID 43560032) is 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydrothiochromen-4-amine.
What is the SMILES notation for 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydrothiochromen-4-amine?
The canonical SMILES for 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydrothiochromen-4-amine is NC1(c2noc(C(F)(F)F)n2)CCSc2ccccc21.
What is the InChIKey of 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydrothiochromen-4-amine?
The InChIKey is JDXMWAYYPDKHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3OS/c13-12(14,15)10-17-9(18-19-10)11(16)5-6-20-8-4-2-1-3-7(8)11/h1-4H,5-6,16H2.
What are the key properties of 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydrothiochromen-4-amine?
4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydrothiochromen-4-amine has a molecular weight of 301.29 g/mol, XLogP of 2.79, 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]-2,3-dihydrothiochromen-4-amine is sourced from PubChem (CID 43560032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).