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

C19H13ClF4N4O — CID 86279222

IUPAC7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=C1c2nnc(-c3ccc(F)cc3)n2CCN1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C19H13ClF4N4O/c20-15-12(2-1-3-14(15)19(22,23)24)10-27-8-9-28-16(25-26-17(28)18(27)29)11-4-6-13(21)7-5-11/h1-7H,8-10H2
InChIKeyLCNBYJZWIZWCKK-UHFFFAOYSA-N
MW424.79 g/mol
LogP4.41
Rot. Bonds3

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

7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 86279222) has the molecular formula C19H13ClF4N4O and a molecular weight of 424.79 g/mol. Its IUPAC name is 7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID86279222
Molecular FormulaC19H13ClF4N4O
Molecular Weight424.79 g/mol
Exact Mass424.07
IUPAC Name7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=C1c2nnc(-c3ccc(F)cc3)n2CCN1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C19H13ClF4N4O/c20-15-12(2-1-3-14(15)19(22,23)24)10-27-8-9-28-16(25-26-17(28)18(27)29)11-4-6-13(21)7-5-11/h1-7H,8-10H2
InChIKeyLCNBYJZWIZWCKK-UHFFFAOYSA-N
XLogP4.41
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.79
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(65)-7-[2-Chloro-3-(trifluoromethyl)benzyl]-3-(4-fluorophenyl)-6-methyl-6,7-dihydro[1,2,4]triazolo[4,3-a]pyrazin-8(5H)-one
CID 86279413
7-{[2-Chloro-3-(trifluoromethyl)phenyl]carbonyl}-3-(4-fluorophenyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine
CID 66599261
[2-chloro-3-(trifluoromethyl)phenyl]-(6-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 118949592
[2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-3-(4-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118950092
[2-chloro-3-(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118950093
[2-chloro-3-(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118950410
[2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118950451
(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-(5-fluoropyrimidin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 86278953
(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(5-fluoropyrimidin-2-yl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 86279552
[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
(2-chloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 66598829
7-[(2-Chloro-4-fluorophenyl)carbonyl]-3-phenyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine
CID 66598982

Frequently Asked Questions

What is the IUPAC name of 7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 86279222) is 7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is O=C1c2nnc(-c3ccc(F)cc3)n2CCN1Cc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is LCNBYJZWIZWCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF4N4O/c20-15-12(2-1-3-14(15)19(22,23)24)10-27-8-9-28-16(25-26-17(28)18(27)29)11-4-6-13(21)7-5-11/h1-7H,8-10H2.
What are the key properties of 7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 424.79 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 86279222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).