2,2,2-trifluoro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]ethanamine

C9H9F3N4S — CID 79266064

IUPAC2,2,2-trifluoro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]ethanamine
SMILESFC(F)(F)CNCc1nc(-c2cccs2)n[nH]1
InChIInChI=1S/C9H9F3N4S/c10-9(11,12)5-13-4-7-14-8(16-15-7)6-2-1-3-17-6/h1-3,13H,4-5H2,(H,14,15,16)
InChIKeyOKVJRHHONIUNLB-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.19
Rot. Bonds4

About 2,2,2-trifluoro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]ethanamine

2,2,2-trifluoro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]ethanamine (PubChem CID 79266064) has the molecular formula C9H9F3N4S and a molecular weight of 262.26 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]ethanamine
PubChem CID79266064
Molecular FormulaC9H9F3N4S
Molecular Weight262.26 g/mol
Exact Mass262.05
IUPAC Name2,2,2-trifluoro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]ethanamine
SMILESFC(F)(F)CNCc1nc(-c2cccs2)n[nH]1
InChIInChI=1S/C9H9F3N4S/c10-9(11,12)5-13-4-7-14-8(16-15-7)6-2-1-3-17-6/h1-3,13H,4-5H2,(H,14,15,16)
InChIKeyOKVJRHHONIUNLB-UHFFFAOYSA-N
XLogP2.19
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]ethanamine (CID 79266064) is 2,2,2-trifluoro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]ethanamine is FC(F)(F)CNCc1nc(-c2cccs2)n[nH]1.
What is the InChIKey of 2,2,2-trifluoro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]ethanamine?
The InChIKey is OKVJRHHONIUNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4S/c10-9(11,12)5-13-4-7-14-8(16-15-7)6-2-1-3-17-6/h1-3,13H,4-5H2,(H,14,15,16).
What are the key properties of 2,2,2-trifluoro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]ethanamine?
2,2,2-trifluoro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]ethanamine has a molecular weight of 262.26 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 79266064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).