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

C6H9F3N4S — CID 63315096

IUPAC[4-methyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1SCC(F)(F)F
InChIInChI=1S/C6H9F3N4S/c1-13-4(2-10)11-12-5(13)14-3-6(7,8)9/h2-3,10H2,1H3
InChIKeyQHKYVUJPLHZRHV-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.93
Rot. Bonds3

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

[4-methyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 63315096) has the molecular formula C6H9F3N4S and a molecular weight of 226.23 g/mol. Its IUPAC name is [4-methyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-methyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID63315096
Molecular FormulaC6H9F3N4S
Molecular Weight226.23 g/mol
Exact Mass226.05
IUPAC Name[4-methyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1SCC(F)(F)F
InChIInChI=1S/C6H9F3N4S/c1-13-4(2-10)11-12-5(13)14-3-6(7,8)9/h2-3,10H2,1H3
InChIKeyQHKYVUJPLHZRHV-UHFFFAOYSA-N
XLogP0.93
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-methyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (CID 63315096) is [4-methyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-methyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-methyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is Cn1c(CN)nnc1SCC(F)(F)F.
What is the InChIKey of [4-methyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is QHKYVUJPLHZRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4S/c1-13-4(2-10)11-12-5(13)14-3-6(7,8)9/h2-3,10H2,1H3.
What are the key properties of [4-methyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
[4-methyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 226.23 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63315096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).