[4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine

C8H13F3N4S — CID 63313029

IUPAC[4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)n1c(CN)nnc1SCC(F)(F)F
InChIInChI=1S/C8H13F3N4S/c1-5(2)15-6(3-12)13-14-7(15)16-4-8(9,10)11/h5H,3-4,12H2,1-2H3
InChIKeyWWMRCBFXJDXCEI-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.97
Rot. Bonds4

About [4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine

[4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 63313029) has the molecular formula C8H13F3N4S and a molecular weight of 254.28 g/mol. Its IUPAC name is [4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID63313029
Molecular FormulaC8H13F3N4S
Molecular Weight254.28 g/mol
Exact Mass254.08
IUPAC Name[4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)n1c(CN)nnc1SCC(F)(F)F
InChIInChI=1S/C8H13F3N4S/c1-5(2)15-6(3-12)13-14-7(15)16-4-8(9,10)11/h5H,3-4,12H2,1-2H3
InChIKeyWWMRCBFXJDXCEI-UHFFFAOYSA-N
XLogP1.97
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.97
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-yl]methanamine?
The IUPAC name of [4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (CID 63313029) is [4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is CC(C)n1c(CN)nnc1SCC(F)(F)F.
What is the InChIKey of [4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is WWMRCBFXJDXCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4S/c1-5(2)15-6(3-12)13-14-7(15)16-4-8(9,10)11/h5H,3-4,12H2,1-2H3.
What are the key properties of [4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
[4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 254.28 g/mol, XLogP of 1.97, 4 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-yl]methanamine is sourced from PubChem (CID 63313029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).