3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine

C9H14F3N3OS — CID 65273982

IUPAC3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)c1nsc(NCCOCC(F)(F)F)n1
InChIInChI=1S/C9H14F3N3OS/c1-6(2)7-14-8(17-15-7)13-3-4-16-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyDDXOZMDQFGJQOV-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.65
Rot. Bonds6

About 3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine

3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine (PubChem CID 65273982) has the molecular formula C9H14F3N3OS and a molecular weight of 269.29 g/mol. Its IUPAC name is 3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
PubChem CID65273982
Molecular FormulaC9H14F3N3OS
Molecular Weight269.29 g/mol
Exact Mass269.08
IUPAC Name3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)c1nsc(NCCOCC(F)(F)F)n1
InChIInChI=1S/C9H14F3N3OS/c1-6(2)7-14-8(17-15-7)13-3-4-16-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyDDXOZMDQFGJQOV-UHFFFAOYSA-N
XLogP2.65
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine (CID 65273982) is 3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine is CC(C)c1nsc(NCCOCC(F)(F)F)n1.
What is the InChIKey of 3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is DDXOZMDQFGJQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3OS/c1-6(2)7-14-8(17-15-7)13-3-4-16-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,14,15).
What are the key properties of 3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine?
3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 269.29 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65273982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).