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

C7H11F3N4S — CID 63312999

IUPAC[4-ethyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCC(F)(F)F
InChIInChI=1S/C7H11F3N4S/c1-2-14-5(3-11)12-13-6(14)15-4-7(8,9)10/h2-4,11H2,1H3
InChIKeyWDCHVZNMHGTYIQ-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.41
Rot. Bonds4

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

[4-ethyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 63312999) has the molecular formula C7H11F3N4S and a molecular weight of 240.25 g/mol. Its IUPAC name is [4-ethyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-ethyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID63312999
Molecular FormulaC7H11F3N4S
Molecular Weight240.25 g/mol
Exact Mass240.07
IUPAC Name[4-ethyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCC(F)(F)F
InChIInChI=1S/C7H11F3N4S/c1-2-14-5(3-11)12-13-6(14)15-4-7(8,9)10/h2-4,11H2,1H3
InChIKeyWDCHVZNMHGTYIQ-UHFFFAOYSA-N
XLogP1.41
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-ethyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-ethyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (CID 63312999) is [4-ethyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-ethyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-ethyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is CCn1c(CN)nnc1SCC(F)(F)F.
What is the InChIKey of [4-ethyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is WDCHVZNMHGTYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4S/c1-2-14-5(3-11)12-13-6(14)15-4-7(8,9)10/h2-4,11H2,1H3.
What are the key properties of [4-ethyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
[4-ethyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 240.25 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63312999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).