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

C18H12ClF3N4O — CID 66599470

IUPAC(2-chloro-4-fluorophenyl)-[3-(3,4-difluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCn2c(nnc2-c2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H12ClF3N4O/c19-13-8-11(20)2-3-12(13)18(27)25-5-6-26-16(9-25)23-24-17(26)10-1-4-14(21)15(22)7-10/h1-4,7-8H,5-6,9H2
InChIKeyWKIAKRVWSFTGNA-UHFFFAOYSA-N
MW392.77 g/mol
LogP3.67
Rot. Bonds2

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

(2-chloro-4-fluorophenyl)-[3-(3,4-difluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 66599470) has the molecular formula C18H12ClF3N4O and a molecular weight of 392.77 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[3-(3,4-difluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[3-(3,4-difluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID66599470
Molecular FormulaC18H12ClF3N4O
Molecular Weight392.77 g/mol
Exact Mass392.07
IUPAC Name(2-chloro-4-fluorophenyl)-[3-(3,4-difluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCn2c(nnc2-c2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H12ClF3N4O/c19-13-8-11(20)2-3-12(13)18(27)25-5-6-26-16(9-25)23-24-17(26)10-1-4-14(21)15(22)7-10/h1-4,7-8H,5-6,9H2
InChIKeyWKIAKRVWSFTGNA-UHFFFAOYSA-N
XLogP3.67
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.77
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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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]-[(8R)-3-cyclopropyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118949526
(2,3-dichlorophenyl)-[3-(4-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118949550
[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
(2,3-dichlorophenyl)-(6-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 118950072
[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
CID 118950115
CID 118950115
(2,3-dichlorophenyl)-[(6S)-3-(4-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118950147
[(8R)-3-tert-butyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 118950391
[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

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[3-(3,4-difluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[3-(3,4-difluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 66599470) is (2-chloro-4-fluorophenyl)-[3-(3,4-difluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[3-(3,4-difluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[3-(3,4-difluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is O=C(c1ccc(F)cc1Cl)N1CCn2c(nnc2-c2ccc(F)c(F)c2)C1.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[3-(3,4-difluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is WKIAKRVWSFTGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O/c19-13-8-11(20)2-3-12(13)18(27)25-5-6-26-16(9-25)23-24-17(26)10-1-4-14(21)15(22)7-10/h1-4,7-8H,5-6,9H2.
What are the key properties of (2-chloro-4-fluorophenyl)-[3-(3,4-difluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(2-chloro-4-fluorophenyl)-[3-(3,4-difluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 392.77 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[3-(3,4-difluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 66599470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).