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

C20H17ClF3N5O — CID 86278951

IUPAC(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCC[C@H]1Cn2c(nnc2-c2cccnc2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C20H17ClF3N5O/c1-2-14-11-29-17(12-6-4-8-25-9-12)26-27-18(29)19(30)28(14)10-13-5-3-7-15(16(13)21)20(22,23)24/h3-9,14H,2,10-11H2,1H3/t14-/m0/s1
InChIKeyGABRLIRVIXZGBB-AWEZNQCLSA-N
MW435.84 g/mol
LogP4.45
Rot. Bonds4

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

(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 86278951) has the molecular formula C20H17ClF3N5O and a molecular weight of 435.84 g/mol. Its IUPAC name is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID86278951
Molecular FormulaC20H17ClF3N5O
Molecular Weight435.84 g/mol
Exact Mass435.11
IUPAC Name(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCC[C@H]1Cn2c(nnc2-c2cccnc2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C20H17ClF3N5O/c1-2-14-11-29-17(12-6-4-8-25-9-12)26-27-18(29)19(30)28(14)10-13-5-3-7-15(16(13)21)20(22,23)24/h3-9,14H,2,10-11H2,1H3/t14-/m0/s1
InChIKeyGABRLIRVIXZGBB-AWEZNQCLSA-N
XLogP4.45
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.84
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 86278951) is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is CC[C@H]1Cn2c(nnc2-c2cccnc2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is GABRLIRVIXZGBB-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H17ClF3N5O/c1-2-14-11-29-17(12-6-4-8-25-9-12)26-27-18(29)19(30)28(14)10-13-5-3-7-15(16(13)21)20(22,23)24/h3-9,14H,2,10-11H2,1H3/t14-/m0/s1.
What are the key properties of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 435.84 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 86278951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).