2-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine

C7H11F3N4S — CID 83898823

IUPAC2-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCSc1nnc(CCN)n1CC(F)(F)F
InChIInChI=1S/C7H11F3N4S/c1-15-6-13-12-5(2-3-11)14(6)4-7(8,9)10/h2-4,11H2,1H3
InChIKeyPIKTZTUNLLKAPZ-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.06
Rot. Bonds4

About 2-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine

2-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine (PubChem CID 83898823) has the molecular formula C7H11F3N4S and a molecular weight of 240.25 g/mol. Its IUPAC name is 2-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine
PubChem CID83898823
Molecular FormulaC7H11F3N4S
Molecular Weight240.25 g/mol
Exact Mass240.07
IUPAC Name2-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCSc1nnc(CCN)n1CC(F)(F)F
InChIInChI=1S/C7H11F3N4S/c1-15-6-13-12-5(2-3-11)14(6)4-7(8,9)10/h2-4,11H2,1H3
InChIKeyPIKTZTUNLLKAPZ-UHFFFAOYSA-N
XLogP1.06
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 ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine (CID 83898823) is 2-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine is CSc1nnc(CCN)n1CC(F)(F)F.
What is the InChIKey of 2-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is PIKTZTUNLLKAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4S/c1-15-6-13-12-5(2-3-11)14(6)4-7(8,9)10/h2-4,11H2,1H3.
What are the key properties of 2-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine?
2-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 240.25 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 83898823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).