N-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine

C9H14F3N3S — CID 79964698

IUPACN-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)Nc1nc(CCC(F)(F)F)ns1
InChIInChI=1S/C9H14F3N3S/c1-8(2,3)14-7-13-6(15-16-7)4-5-9(10,11)12/h4-5H2,1-3H3,(H,13,14,15)
InChIKeyLAZNJBPYXOVTHE-UHFFFAOYSA-N
MW253.29 g/mol
LogP3.24
Rot. Bonds3

About N-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine

N-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine (PubChem CID 79964698) has the molecular formula C9H14F3N3S and a molecular weight of 253.29 g/mol. Its IUPAC name is N-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
PubChem CID79964698
Molecular FormulaC9H14F3N3S
Molecular Weight253.29 g/mol
Exact Mass253.09
IUPAC NameN-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)Nc1nc(CCC(F)(F)F)ns1
InChIInChI=1S/C9H14F3N3S/c1-8(2,3)14-7-13-6(15-16-7)4-5-9(10,11)12/h4-5H2,1-3H3,(H,13,14,15)
InChIKeyLAZNJBPYXOVTHE-UHFFFAOYSA-N
XLogP3.24
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine (CID 79964698) is N-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine is CC(C)(C)Nc1nc(CCC(F)(F)F)ns1.
What is the InChIKey of N-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is LAZNJBPYXOVTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3S/c1-8(2,3)14-7-13-6(15-16-7)4-5-9(10,11)12/h4-5H2,1-3H3,(H,13,14,15).
What are the key properties of N-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine?
N-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 253.29 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 79964698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).