2,2,2-trifluoro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine

C7H11F3N4S — CID 104604119

IUPAC2,2,2-trifluoro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine
SMILESCn1ncnc1SCCNCC(F)(F)F
InChIInChI=1S/C7H11F3N4S/c1-14-6(12-5-13-14)15-3-2-11-4-7(8,9)10/h5,11H,2-4H2,1H3
InChIKeyLDFRWWJUFXMWCL-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.06
Rot. Bonds5

About 2,2,2-trifluoro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine

2,2,2-trifluoro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine (PubChem CID 104604119) has the molecular formula C7H11F3N4S and a molecular weight of 240.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine
PubChem CID104604119
Molecular FormulaC7H11F3N4S
Molecular Weight240.25 g/mol
Exact Mass240.07
IUPAC Name2,2,2-trifluoro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine
SMILESCn1ncnc1SCCNCC(F)(F)F
InChIInChI=1S/C7H11F3N4S/c1-14-6(12-5-13-14)15-3-2-11-4-7(8,9)10/h5,11H,2-4H2,1H3
InChIKeyLDFRWWJUFXMWCL-UHFFFAOYSA-N
XLogP1.06
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine (CID 104604119) is 2,2,2-trifluoro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine is Cn1ncnc1SCCNCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine?
The InChIKey is LDFRWWJUFXMWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4S/c1-14-6(12-5-13-14)15-3-2-11-4-7(8,9)10/h5,11H,2-4H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine?
2,2,2-trifluoro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine has a molecular weight of 240.25 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine is sourced from PubChem (CID 104604119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).