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

C7H11F3N4S — CID 63095063

IUPAC4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCC(F)(F)F
InChIInChI=1S/C7H11F3N4S/c1-4(2)14-5(11)12-13-6(14)15-3-7(8,9)10/h4H,3H2,1-2H3,(H2,11,12)
InChIKeyACADYHFPKZQPTG-UHFFFAOYSA-N
MW240.25 g/mol
LogP2.10
Rot. Bonds3

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

4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-amine (PubChem CID 63095063) has the molecular formula C7H11F3N4S and a molecular weight of 240.25 g/mol. Its IUPAC name is 4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-amine
PubChem CID63095063
Molecular FormulaC7H11F3N4S
Molecular Weight240.25 g/mol
Exact Mass240.07
IUPAC Name4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCC(F)(F)F
InChIInChI=1S/C7H11F3N4S/c1-4(2)14-5(11)12-13-6(14)15-3-7(8,9)10/h4H,3H2,1-2H3,(H2,11,12)
InChIKeyACADYHFPKZQPTG-UHFFFAOYSA-N
XLogP2.10
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-amine?
The IUPAC name of 4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-amine (CID 63095063) is 4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-amine is CC(C)n1c(N)nnc1SCC(F)(F)F.
What is the InChIKey of 4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-amine?
The InChIKey is ACADYHFPKZQPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4S/c1-4(2)14-5(11)12-13-6(14)15-3-7(8,9)10/h4H,3H2,1-2H3,(H2,11,12).
What are the key properties of 4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-amine?
4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-amine has a molecular weight of 240.25 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 63095063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).