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

C20H15ClF4N4O — CID 118950470

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCC1CN(C(=O)c2cccc(C(F)(F)F)c2Cl)Cc2nnc(-c3ccc(F)cc3)n21
InChIInChI=1S/C20H15ClF4N4O/c1-11-9-28(19(30)14-3-2-4-15(17(14)21)20(23,24)25)10-16-26-27-18(29(11)16)12-5-7-13(22)8-6-12/h2-8,11H,9-10H2,1H3
InChIKeyYGLDZWHUAGAZTE-UHFFFAOYSA-N
MW438.81 g/mol
LogP4.97
Rot. Bonds2

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

[2-chloro-3-(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 118950470) has the molecular formula C20H15ClF4N4O and a molecular weight of 438.81 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-5-methyl-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-(4-fluorophenyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID118950470
Molecular FormulaC20H15ClF4N4O
Molecular Weight438.81 g/mol
Exact Mass438.09
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCC1CN(C(=O)c2cccc(C(F)(F)F)c2Cl)Cc2nnc(-c3ccc(F)cc3)n21
InChIInChI=1S/C20H15ClF4N4O/c1-11-9-28(19(30)14-3-2-4-15(17(14)21)20(23,24)25)10-16-26-27-18(29(11)16)12-5-7-13(22)8-6-12/h2-8,11H,9-10H2,1H3
InChIKeyYGLDZWHUAGAZTE-UHFFFAOYSA-N
XLogP4.97
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.81
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-5-methyl-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-(4-fluorophenyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 118950470) is [2-chloro-3-(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-5-methyl-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-(4-fluorophenyl)-5-methyl-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-(4-fluorophenyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is CC1CN(C(=O)c2cccc(C(F)(F)F)c2Cl)Cc2nnc(-c3ccc(F)cc3)n21.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is YGLDZWHUAGAZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF4N4O/c1-11-9-28(19(30)14-3-2-4-15(17(14)21)20(23,24)25)10-16-26-27-18(29(11)16)12-5-7-13(22)8-6-12/h2-8,11H,9-10H2,1H3.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 438.81 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 118950470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).