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

C21H24ClF3N4O — CID 90402403

IUPAC(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cycloheptyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC[C@H]1Cn2c(nnc2C2CCCCCC2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C21H24ClF3N4O/c1-13-11-29-18(14-7-4-2-3-5-8-14)26-27-19(29)20(30)28(13)12-15-9-6-10-16(17(15)22)21(23,24)25/h6,9-10,13-14H,2-5,7-8,11-12H2,1H3/t13-/m0/s1
InChIKeyATDIVVQAWULDKC-ZDUSSCGKSA-N
MW440.90 g/mol
LogP5.43
Rot. Bonds3

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

(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cycloheptyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 90402403) has the molecular formula C21H24ClF3N4O and a molecular weight of 440.90 g/mol. Its IUPAC name is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cycloheptyl-6-methyl-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]-3-cycloheptyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID90402403
Molecular FormulaC21H24ClF3N4O
Molecular Weight440.90 g/mol
Exact Mass440.16
IUPAC Name(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cycloheptyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC[C@H]1Cn2c(nnc2C2CCCCCC2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C21H24ClF3N4O/c1-13-11-29-18(14-7-4-2-3-5-8-14)26-27-19(29)20(30)28(13)12-15-9-6-10-16(17(15)22)21(23,24)25/h6,9-10,13-14H,2-5,7-8,11-12H2,1H3/t13-/m0/s1
InChIKeyATDIVVQAWULDKC-ZDUSSCGKSA-N
XLogP5.43
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.90
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cycloheptyl-6-methyl-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]-3-cycloheptyl-6-methyl-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]-3-cycloheptyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 90402403) is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cycloheptyl-6-methyl-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]-3-cycloheptyl-6-methyl-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]-3-cycloheptyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is C[C@H]1Cn2c(nnc2C2CCCCCC2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cycloheptyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is ATDIVVQAWULDKC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24ClF3N4O/c1-13-11-29-18(14-7-4-2-3-5-8-14)26-27-19(29)20(30)28(13)12-15-9-6-10-16(17(15)22)21(23,24)25/h6,9-10,13-14H,2-5,7-8,11-12H2,1H3/t13-/m0/s1.
What are the key properties of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cycloheptyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cycloheptyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 440.90 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cycloheptyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 90402403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).