4-[[3-[(6S)-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C23H19F3N6O2 — CID 127038093

IUPAC4-[[3-[(6S)-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESC[C@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C23H19F3N6O2/c1-13-11-32-19(28-30-22(32)23(24,25)26)12-31(13)21(34)15-6-4-5-14(9-15)10-18-16-7-2-3-8-17(16)20(33)29-27-18/h2-9,13H,10-12H2,1H3,(H,29,33)/t13-/m0/s1
InChIKeyBQSGJAYSOSXPTE-ZDUSSCGKSA-N
MW468.44 g/mol
LogP3.17
Rot. Bonds3

About 4-[[3-[(6S)-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[3-[(6S)-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 127038093) has the molecular formula C23H19F3N6O2 and a molecular weight of 468.44 g/mol. Its IUPAC name is 4-[[3-[(6S)-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[(6S)-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID127038093
Molecular FormulaC23H19F3N6O2
Molecular Weight468.44 g/mol
Exact Mass468.15
IUPAC Name4-[[3-[(6S)-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESC[C@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C23H19F3N6O2/c1-13-11-32-19(28-30-22(32)23(24,25)26)12-31(13)21(34)15-6-4-5-14(9-15)10-18-16-7-2-3-8-17(16)20(33)29-27-18/h2-9,13H,10-12H2,1H3,(H,29,33)/t13-/m0/s1
InChIKeyBQSGJAYSOSXPTE-ZDUSSCGKSA-N
XLogP3.17
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[3-[(6S)-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(6S)-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[(6S)-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 127038093) is 4-[[3-[(6S)-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[(6S)-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[(6S)-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is C[C@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of 4-[[3-[(6S)-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is BQSGJAYSOSXPTE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H19F3N6O2/c1-13-11-32-19(28-30-22(32)23(24,25)26)12-31(13)21(34)15-6-4-5-14(9-15)10-18-16-7-2-3-8-17(16)20(33)29-27-18/h2-9,13H,10-12H2,1H3,(H,29,33)/t13-/m0/s1.
What are the key properties of 4-[[3-[(6S)-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[(6S)-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 468.44 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(6S)-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 127038093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).