3-chloro-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-5-amine

C5H4ClF3N4 — CID 114999281

IUPAC3-chloro-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-5-amine
SMILESFC(F)(F)CNc1cnnc(Cl)n1
InChIInChI=1S/C5H4ClF3N4/c6-4-12-3(1-11-13-4)10-2-5(7,8)9/h1H,2H2,(H,10,12,13)
InChIKeyCSMMZASKXIHIDP-UHFFFAOYSA-N
MW212.56 g/mol
LogP1.50
Rot. Bonds2

About 3-chloro-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-5-amine

3-chloro-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-5-amine (PubChem CID 114999281) has the molecular formula C5H4ClF3N4 and a molecular weight of 212.56 g/mol. Its IUPAC name is 3-chloro-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3-chloro-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-5-amine
PubChem CID114999281
Molecular FormulaC5H4ClF3N4
Molecular Weight212.56 g/mol
Exact Mass212.01
IUPAC Name3-chloro-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-5-amine
SMILESFC(F)(F)CNc1cnnc(Cl)n1
InChIInChI=1S/C5H4ClF3N4/c6-4-12-3(1-11-13-4)10-2-5(7,8)9/h1H,2H2,(H,10,12,13)
InChIKeyCSMMZASKXIHIDP-UHFFFAOYSA-N
XLogP1.50
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.56
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-5-amine?
The IUPAC name of 3-chloro-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-5-amine (CID 114999281) is 3-chloro-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-5-amine.
What is the SMILES notation for 3-chloro-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-5-amine?
The canonical SMILES for 3-chloro-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-5-amine is FC(F)(F)CNc1cnnc(Cl)n1.
What is the InChIKey of 3-chloro-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-5-amine?
The InChIKey is CSMMZASKXIHIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF3N4/c6-4-12-3(1-11-13-4)10-2-5(7,8)9/h1H,2H2,(H,10,12,13).
What are the key properties of 3-chloro-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-5-amine?
3-chloro-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-5-amine has a molecular weight of 212.56 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 114999281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).