(5-chloro-2-fluorophenyl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C13H9ClF4N4O — CID 166178822

IUPAC(5-chloro-2-fluorophenyl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(c1cc(Cl)ccc1F)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C13H9ClF4N4O/c14-7-1-2-9(15)8(5-7)11(23)21-3-4-22-10(6-21)19-20-12(22)13(16,17)18/h1-2,5H,3-4,6H2
InChIKeyHECMLRCOTXPUOY-UHFFFAOYSA-N
MW348.69 g/mol
LogP2.75
Rot. Bonds1

About (5-chloro-2-fluorophenyl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

(5-chloro-2-fluorophenyl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 166178822) has the molecular formula C13H9ClF4N4O and a molecular weight of 348.69 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-fluorophenyl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID166178822
Molecular FormulaC13H9ClF4N4O
Molecular Weight348.69 g/mol
Exact Mass348.04
IUPAC Name(5-chloro-2-fluorophenyl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(c1cc(Cl)ccc1F)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C13H9ClF4N4O/c14-7-1-2-9(15)8(5-7)11(23)21-3-4-22-10(6-21)19-20-12(22)13(16,17)18/h1-2,5H,3-4,6H2
InChIKeyHECMLRCOTXPUOY-UHFFFAOYSA-N
XLogP2.75
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.69
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluorophenyl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of (5-chloro-2-fluorophenyl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 166178822) is (5-chloro-2-fluorophenyl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for (5-chloro-2-fluorophenyl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for (5-chloro-2-fluorophenyl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is O=C(c1cc(Cl)ccc1F)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of (5-chloro-2-fluorophenyl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is HECMLRCOTXPUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF4N4O/c14-7-1-2-9(15)8(5-7)11(23)21-3-4-22-10(6-21)19-20-12(22)13(16,17)18/h1-2,5H,3-4,6H2.
What are the key properties of (5-chloro-2-fluorophenyl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(5-chloro-2-fluorophenyl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 348.69 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-fluorophenyl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 166178822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).