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

C17H12ClF3N6O — CID 66598994

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2-c2cnccn2)C1
InChIInChI=1S/C17H12ClF3N6O/c18-14-10(2-1-3-11(14)17(19,20)21)16(28)26-6-7-27-13(9-26)24-25-15(27)12-8-22-4-5-23-12/h1-5,8H,6-7,9H2
InChIKeyOWLJSSXNGFMYKM-UHFFFAOYSA-N
MW408.77 g/mol
LogP3.06
Rot. Bonds2

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

[2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (PubChem CID 66598994) has the molecular formula C17H12ClF3N6O and a molecular weight of 408.77 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
PubChem CID66598994
Molecular FormulaC17H12ClF3N6O
Molecular Weight408.77 g/mol
Exact Mass408.07
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2-c2cnccn2)C1
InChIInChI=1S/C17H12ClF3N6O/c18-14-10(2-1-3-11(14)17(19,20)21)16(28)26-6-7-27-13(9-26)24-25-15(27)12-8-22-4-5-23-12/h1-5,8H,6-7,9H2
InChIKeyOWLJSSXNGFMYKM-UHFFFAOYSA-N
XLogP3.06
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.77
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (CID 66598994) is [2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2-c2cnccn2)C1.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The InChIKey is OWLJSSXNGFMYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N6O/c18-14-10(2-1-3-11(14)17(19,20)21)16(28)26-6-7-27-13(9-26)24-25-15(27)12-8-22-4-5-23-12/h1-5,8H,6-7,9H2.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone has a molecular weight of 408.77 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is sourced from PubChem (CID 66598994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).