N-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine

C8H12F3N3S — CID 65267701

IUPACN-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)CNc1nc(CC(F)(F)F)ns1
InChIInChI=1S/C8H12F3N3S/c1-5(2)4-12-7-13-6(14-15-7)3-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyUMJSLDQASDTRDZ-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.71
Rot. Bonds4

About N-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine

N-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 65267701) has the molecular formula C8H12F3N3S and a molecular weight of 239.27 g/mol. Its IUPAC name is N-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
PubChem CID65267701
Molecular FormulaC8H12F3N3S
Molecular Weight239.27 g/mol
Exact Mass239.07
IUPAC NameN-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)CNc1nc(CC(F)(F)F)ns1
InChIInChI=1S/C8H12F3N3S/c1-5(2)4-12-7-13-6(14-15-7)3-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyUMJSLDQASDTRDZ-UHFFFAOYSA-N
XLogP2.71
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine (CID 65267701) is N-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine is CC(C)CNc1nc(CC(F)(F)F)ns1.
What is the InChIKey of N-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is UMJSLDQASDTRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3S/c1-5(2)4-12-7-13-6(14-15-7)3-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,13,14).
What are the key properties of N-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine?
N-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 239.27 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65267701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).