5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]quinolin-8-amine

C12H7F3N4OS — CID 114449819

IUPAC5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]quinolin-8-amine
SMILESNc1ccc(Oc2nnc(C(F)(F)F)s2)c2cccnc12
InChIInChI=1S/C12H7F3N4OS/c13-12(14,15)10-18-19-11(21-10)20-8-4-3-7(16)9-6(8)2-1-5-17-9/h1-5H,16H2
InChIKeyLYPBNKPWGKUVGI-UHFFFAOYSA-N
MW312.28 g/mol
LogP3.48
Rot. Bonds2

About 5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]quinolin-8-amine

5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]quinolin-8-amine (PubChem CID 114449819) has the molecular formula C12H7F3N4OS and a molecular weight of 312.28 g/mol. Its IUPAC name is 5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]quinolin-8-amine.

Molecular Properties

Compound Name5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]quinolin-8-amine
PubChem CID114449819
Molecular FormulaC12H7F3N4OS
Molecular Weight312.28 g/mol
Exact Mass312.03
IUPAC Name5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]quinolin-8-amine
SMILESNc1ccc(Oc2nnc(C(F)(F)F)s2)c2cccnc12
InChIInChI=1S/C12H7F3N4OS/c13-12(14,15)10-18-19-11(21-10)20-8-4-3-7(16)9-6(8)2-1-5-17-9/h1-5H,16H2
InChIKeyLYPBNKPWGKUVGI-UHFFFAOYSA-N
XLogP3.48
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]quinolin-8-amine?
The IUPAC name of 5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]quinolin-8-amine (CID 114449819) is 5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]quinolin-8-amine.
What is the SMILES notation for 5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]quinolin-8-amine?
The canonical SMILES for 5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]quinolin-8-amine is Nc1ccc(Oc2nnc(C(F)(F)F)s2)c2cccnc12.
What is the InChIKey of 5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]quinolin-8-amine?
The InChIKey is LYPBNKPWGKUVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N4OS/c13-12(14,15)10-18-19-11(21-10)20-8-4-3-7(16)9-6(8)2-1-5-17-9/h1-5H,16H2.
What are the key properties of 5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]quinolin-8-amine?
5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]quinolin-8-amine has a molecular weight of 312.28 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]quinolin-8-amine is sourced from PubChem (CID 114449819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).