(5S)-3-[(2-chlorophenoxy)methyl]-7-[(3-fluorophenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one

C20H18ClFN4O2 — CID 163310037

IUPAC(5S)-3-[(2-chlorophenoxy)methyl]-7-[(3-fluorophenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESC[C@H]1C(=O)N(Cc2cccc(F)c2)Cc2nnc(COc3ccccc3Cl)n21
InChIInChI=1S/C20H18ClFN4O2/c1-13-20(27)25(10-14-5-4-6-15(22)9-14)11-18-23-24-19(26(13)18)12-28-17-8-3-2-7-16(17)21/h2-9,13H,10-12H2,1H3/t13-/m0/s1
InChIKeySBKXNXABPFPWCP-ZDUSSCGKSA-N
MW400.84 g/mol
LogP3.75
Rot. Bonds5

About (5S)-3-[(2-chlorophenoxy)methyl]-7-[(3-fluorophenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one

(5S)-3-[(2-chlorophenoxy)methyl]-7-[(3-fluorophenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (PubChem CID 163310037) has the molecular formula C20H18ClFN4O2 and a molecular weight of 400.84 g/mol. Its IUPAC name is (5S)-3-[(2-chlorophenoxy)methyl]-7-[(3-fluorophenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.

Molecular Properties

Compound Name(5S)-3-[(2-chlorophenoxy)methyl]-7-[(3-fluorophenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
PubChem CID163310037
Molecular FormulaC20H18ClFN4O2
Molecular Weight400.84 g/mol
Exact Mass400.11
IUPAC Name(5S)-3-[(2-chlorophenoxy)methyl]-7-[(3-fluorophenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESC[C@H]1C(=O)N(Cc2cccc(F)c2)Cc2nnc(COc3ccccc3Cl)n21
InChIInChI=1S/C20H18ClFN4O2/c1-13-20(27)25(10-14-5-4-6-15(22)9-14)11-18-23-24-19(26(13)18)12-28-17-8-3-2-7-16(17)21/h2-9,13H,10-12H2,1H3/t13-/m0/s1
InChIKeySBKXNXABPFPWCP-ZDUSSCGKSA-N
XLogP3.75
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-7-[(3-fluorophenyl)methyl]-5-methyl-3-(1,3-oxazol-5-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163319359
(5S)-7-benzyl-5-methyl-3-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163314441
(5S)-7-[(3-fluorophenyl)methyl]-5-methyl-3-(5-methyl-1H-imidazol-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 164695993
(5S)-7-[(3-fluorophenyl)methyl]-5-methyl-3-(1-methylpyrazol-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163313266
(5S)-3-(2-aminoethyl)-7-benzyl-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 164700140
4-[(5S)-7-[(3-fluorophenyl)methyl]-5-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]benzonitrile
CID 163312051
(5R)-7-benzyl-3-(2-chlorophenyl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163308715
(3S)-1-benzyl-4-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165423232
(5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(3,3,3-trifluoropropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163317865
(3S)-4-[(1-benzylimidazol-2-yl)methyl]-1-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165424252
(5S)-7-benzyl-5-methyl-3-pyridin-2-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163310785
(5S)-7-benzyl-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163312961

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(2-chlorophenoxy)methyl]-7-[(3-fluorophenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The IUPAC name of (5S)-3-[(2-chlorophenoxy)methyl]-7-[(3-fluorophenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (CID 163310037) is (5S)-3-[(2-chlorophenoxy)methyl]-7-[(3-fluorophenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.
What is the SMILES notation for (5S)-3-[(2-chlorophenoxy)methyl]-7-[(3-fluorophenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The canonical SMILES for (5S)-3-[(2-chlorophenoxy)methyl]-7-[(3-fluorophenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is C[C@H]1C(=O)N(Cc2cccc(F)c2)Cc2nnc(COc3ccccc3Cl)n21.
What is the InChIKey of (5S)-3-[(2-chlorophenoxy)methyl]-7-[(3-fluorophenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The InChIKey is SBKXNXABPFPWCP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18ClFN4O2/c1-13-20(27)25(10-14-5-4-6-15(22)9-14)11-18-23-24-19(26(13)18)12-28-17-8-3-2-7-16(17)21/h2-9,13H,10-12H2,1H3/t13-/m0/s1.
What are the key properties of (5S)-3-[(2-chlorophenoxy)methyl]-7-[(3-fluorophenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
(5S)-3-[(2-chlorophenoxy)methyl]-7-[(3-fluorophenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one has a molecular weight of 400.84 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(2-chlorophenoxy)methyl]-7-[(3-fluorophenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is sourced from PubChem (CID 163310037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).