(2,3-dichlorophenyl)-[(6S)-3-(3-fluoro-4-methylphenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C20H17Cl2FN4O — CID 134462591

IUPAC(2,3-dichlorophenyl)-[(6S)-3-(3-fluoro-4-methylphenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCc1ccc(-c2nnc3n2C[C@H](C)N(C(=O)c2cccc(Cl)c2Cl)C3)cc1F
InChIInChI=1S/C20H17Cl2FN4O/c1-11-6-7-13(8-16(11)23)19-25-24-17-10-26(12(2)9-27(17)19)20(28)14-4-3-5-15(21)18(14)22/h3-8,12H,9-10H2,1-2H3/t12-/m0/s1
InChIKeyGCAKZCLIHVNHGU-LBPRGKRZSA-N
MW419.29 g/mol
LogP4.74
Rot. Bonds2

About (2,3-dichlorophenyl)-[(6S)-3-(3-fluoro-4-methylphenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

(2,3-dichlorophenyl)-[(6S)-3-(3-fluoro-4-methylphenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 134462591) has the molecular formula C20H17Cl2FN4O and a molecular weight of 419.29 g/mol. Its IUPAC name is (2,3-dichlorophenyl)-[(6S)-3-(3-fluoro-4-methylphenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(2,3-dichlorophenyl)-[(6S)-3-(3-fluoro-4-methylphenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID134462591
Molecular FormulaC20H17Cl2FN4O
Molecular Weight419.29 g/mol
Exact Mass418.08
IUPAC Name(2,3-dichlorophenyl)-[(6S)-3-(3-fluoro-4-methylphenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCc1ccc(-c2nnc3n2C[C@H](C)N(C(=O)c2cccc(Cl)c2Cl)C3)cc1F
InChIInChI=1S/C20H17Cl2FN4O/c1-11-6-7-13(8-16(11)23)19-25-24-17-10-26(12(2)9-27(17)19)20(28)14-4-3-5-15(21)18(14)22/h3-8,12H,9-10H2,1-2H3/t12-/m0/s1
InChIKeyGCAKZCLIHVNHGU-LBPRGKRZSA-N
XLogP4.74
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-chloro-3-(trifluoromethyl)phenyl]-[3-[3-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118949575
(2,3-dichloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118949607
(2,3-dichlorophenyl)-[3-(5-fluoro-2-pyridinyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118950178
(2,3-dichlorophenyl)-[(2S)-4-(4-fluoropyridine-2-carboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone
CID 139397004
(2,3-dichlorophenyl)-[4-(4-fluorobenzenecarboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone
CID 139397116
(2,3-dichlorophenyl)-[3-(5-methyl-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 66598905
(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
3-(3,4-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 81495630
[(8R)-3-cyclopropyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(2,3-dichlorophenyl)methanone
CID 118950326
(3-chloro-2-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82755442
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2,3-dichlorophenyl)methanone
CID 115491945
(3-chloro-2-fluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81266511

Frequently Asked Questions

What is the IUPAC name of (2,3-dichlorophenyl)-[(6S)-3-(3-fluoro-4-methylphenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of (2,3-dichlorophenyl)-[(6S)-3-(3-fluoro-4-methylphenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 134462591) is (2,3-dichlorophenyl)-[(6S)-3-(3-fluoro-4-methylphenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for (2,3-dichlorophenyl)-[(6S)-3-(3-fluoro-4-methylphenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for (2,3-dichlorophenyl)-[(6S)-3-(3-fluoro-4-methylphenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is Cc1ccc(-c2nnc3n2C[C@H](C)N(C(=O)c2cccc(Cl)c2Cl)C3)cc1F.
What is the InChIKey of (2,3-dichlorophenyl)-[(6S)-3-(3-fluoro-4-methylphenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is GCAKZCLIHVNHGU-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17Cl2FN4O/c1-11-6-7-13(8-16(11)23)19-25-24-17-10-26(12(2)9-27(17)19)20(28)14-4-3-5-15(21)18(14)22/h3-8,12H,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (2,3-dichlorophenyl)-[(6S)-3-(3-fluoro-4-methylphenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(2,3-dichlorophenyl)-[(6S)-3-(3-fluoro-4-methylphenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 419.29 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl)-[(6S)-3-(3-fluoro-4-methylphenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 134462591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).