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

C20H16ClF3N4O — CID 118950416

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-(3-methyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
SMILESCc1nnc2n1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2c1ccccc1
InChIInChI=1S/C20H16ClF3N4O/c1-12-25-26-18-17(13-6-3-2-4-7-13)28(11-10-27(12)18)19(29)14-8-5-9-15(16(14)21)20(22,23)24/h2-9,17H,10-11H2,1H3
InChIKeyDIKZWBAANZCKMW-UHFFFAOYSA-N
MW420.82 g/mol
LogP4.50
Rot. Bonds2

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

[2-chloro-3-(trifluoromethyl)phenyl]-(3-methyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (PubChem CID 118950416) has the molecular formula C20H16ClF3N4O and a molecular weight of 420.82 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-(3-methyl-8-phenyl-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-methyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
PubChem CID118950416
Molecular FormulaC20H16ClF3N4O
Molecular Weight420.82 g/mol
Exact Mass420.10
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-(3-methyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
SMILESCc1nnc2n1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2c1ccccc1
InChIInChI=1S/C20H16ClF3N4O/c1-12-25-26-18-17(13-6-3-2-4-7-13)28(11-10-27(12)18)19(29)14-8-5-9-15(16(14)21)20(22,23)24/h2-9,17H,10-11H2,1H3
InChIKeyDIKZWBAANZCKMW-UHFFFAOYSA-N
XLogP4.50
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.82
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-chloro-3-(trifluoromethyl)phenyl]-[(8S)-3-methyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118950414
[2-chloro-3-(trifluoromethyl)phenyl]-[3-cyclopropyl-8-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118950162
[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-[(8R)-8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118950324
[2-chloro-3-(trifluoromethyl)phenyl]-(3-cyclohexyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 118950346
[2-chloro-3-(trifluoromethyl)phenyl]-[4-ethanimidoyl-2-(4-fluorophenyl)-3-iminopiperazin-1-yl]methanone
CID 139397161
[2-chloro-3-(trifluoromethyl)phenyl]-(4-ethanimidoyl-3-imino-2-pyridin-2-ylpiperazin-1-yl)methanone
CID 139397084
[(8R)-3,8-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-phenylmethanone
CID 169036001
[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-chloro-3-(trifluoromethyl)phenyl]-[(4R)-4-methyl-1-(5-methyl-2-pyridinyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90409555
[2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoro-2-pyridinyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 172796814
2,3-dihydro-1,4-benzodioxin-6-yl-[8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 91957106
[2-chloro-3-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone
CID 164892562

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-(3-methyl-8-phenyl-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-methyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (CID 118950416) is [2-chloro-3-(trifluoromethyl)phenyl]-(3-methyl-8-phenyl-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-methyl-8-phenyl-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-methyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is Cc1nnc2n1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2c1ccccc1.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-(3-methyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The InChIKey is DIKZWBAANZCKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O/c1-12-25-26-18-17(13-6-3-2-4-7-13)28(11-10-27(12)18)19(29)14-8-5-9-15(16(14)21)20(22,23)24/h2-9,17H,10-11H2,1H3.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-(3-methyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-(3-methyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone has a molecular weight of 420.82 g/mol, XLogP of 4.50, 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-methyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is sourced from PubChem (CID 118950416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).