4-propan-2-yl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine

C8H13F3N4OS — CID 106705080

IUPAC4-propan-2-yl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCOCC(F)(F)F
InChIInChI=1S/C8H13F3N4OS/c1-5(2)15-6(12)13-14-7(15)17-4-16-3-8(9,10)11/h5H,3-4H2,1-2H3,(H2,12,13)
InChIKeyAFBIIIRVDICUMA-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.07
Rot. Bonds5

About 4-propan-2-yl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine

4-propan-2-yl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine (PubChem CID 106705080) has the molecular formula C8H13F3N4OS and a molecular weight of 270.28 g/mol. Its IUPAC name is 4-propan-2-yl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-propan-2-yl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine
PubChem CID106705080
Molecular FormulaC8H13F3N4OS
Molecular Weight270.28 g/mol
Exact Mass270.08
IUPAC Name4-propan-2-yl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCOCC(F)(F)F
InChIInChI=1S/C8H13F3N4OS/c1-5(2)15-6(12)13-14-7(15)17-4-16-3-8(9,10)11/h5H,3-4H2,1-2H3,(H2,12,13)
InChIKeyAFBIIIRVDICUMA-UHFFFAOYSA-N
XLogP2.07
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine?
The IUPAC name of 4-propan-2-yl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine (CID 106705080) is 4-propan-2-yl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-propan-2-yl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 4-propan-2-yl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine is CC(C)n1c(N)nnc1SCOCC(F)(F)F.
What is the InChIKey of 4-propan-2-yl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine?
The InChIKey is AFBIIIRVDICUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4OS/c1-5(2)15-6(12)13-14-7(15)17-4-16-3-8(9,10)11/h5H,3-4H2,1-2H3,(H2,12,13).
What are the key properties of 4-propan-2-yl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine?
4-propan-2-yl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine has a molecular weight of 270.28 g/mol, XLogP of 2.07, 5 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-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 106705080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).