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

C9H14F3N3OS — CID 103151218

IUPACN-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)Nc1nc(CCOCC(F)(F)F)ns1
InChIInChI=1S/C9H14F3N3OS/c1-6(2)13-8-14-7(15-17-8)3-4-16-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyZFUBUBMJFFDNCD-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.48
Rot. Bonds6

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

N-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine (PubChem CID 103151218) has the molecular formula C9H14F3N3OS and a molecular weight of 269.29 g/mol. Its IUPAC name is N-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
PubChem CID103151218
Molecular FormulaC9H14F3N3OS
Molecular Weight269.29 g/mol
Exact Mass269.08
IUPAC NameN-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)Nc1nc(CCOCC(F)(F)F)ns1
InChIInChI=1S/C9H14F3N3OS/c1-6(2)13-8-14-7(15-17-8)3-4-16-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyZFUBUBMJFFDNCD-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
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 N-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine (CID 103151218) is N-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine is CC(C)Nc1nc(CCOCC(F)(F)F)ns1.
What is the InChIKey of N-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is ZFUBUBMJFFDNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3OS/c1-6(2)13-8-14-7(15-17-8)3-4-16-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,14,15).
What are the key properties of N-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine?
N-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 269.29 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 103151218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).