4-propan-2-yl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine

C10H17F3N4OS — CID 63097183

IUPAC4-propan-2-yl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCCCOCC(F)(F)F
InChIInChI=1S/C10H17F3N4OS/c1-7(2)17-8(14)15-16-9(17)19-5-3-4-18-6-10(11,12)13/h7H,3-6H2,1-2H3,(H2,14,15)
InChIKeyLLKRCLHXHWKEQS-UHFFFAOYSA-N
MW298.33 g/mol
LogP2.50
Rot. Bonds7

About 4-propan-2-yl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine

4-propan-2-yl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine (PubChem CID 63097183) has the molecular formula C10H17F3N4OS and a molecular weight of 298.33 g/mol. Its IUPAC name is 4-propan-2-yl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-propan-2-yl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine
PubChem CID63097183
Molecular FormulaC10H17F3N4OS
Molecular Weight298.33 g/mol
Exact Mass298.11
IUPAC Name4-propan-2-yl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCCCOCC(F)(F)F
InChIInChI=1S/C10H17F3N4OS/c1-7(2)17-8(14)15-16-9(17)19-5-3-4-18-6-10(11,12)13/h7H,3-6H2,1-2H3,(H2,14,15)
InChIKeyLLKRCLHXHWKEQS-UHFFFAOYSA-N
XLogP2.50
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-propan-2-yl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine?
The IUPAC name of 4-propan-2-yl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine (CID 63097183) is 4-propan-2-yl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-propan-2-yl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 4-propan-2-yl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine is CC(C)n1c(N)nnc1SCCCOCC(F)(F)F.
What is the InChIKey of 4-propan-2-yl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine?
The InChIKey is LLKRCLHXHWKEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4OS/c1-7(2)17-8(14)15-16-9(17)19-5-3-4-18-6-10(11,12)13/h7H,3-6H2,1-2H3,(H2,14,15).
What are the key properties of 4-propan-2-yl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine?
4-propan-2-yl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine has a molecular weight of 298.33 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 63097183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).