(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

C17H17FN6O — CID 164695993

IUPAC(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
SMILESCc1[nH]cnc1-c1nnc2n1[C@@H](C)C(=O)N(Cc1cccc(F)c1)C2
InChIInChI=1S/C17H17FN6O/c1-10-15(20-9-19-10)16-22-21-14-8-23(17(25)11(2)24(14)16)7-12-4-3-5-13(18)6-12/h3-6,9,11H,7-8H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyTYTQPBYZTRMMHM-NSHDSACASA-N
MW340.36 g/mol
LogP2.22
Rot. Bonds3

About (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

(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 (PubChem CID 164695993) has the molecular formula C17H17FN6O and a molecular weight of 340.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164695993
Molecular FormulaC17H17FN6O
Molecular Weight340.36 g/mol
Exact Mass340.14
IUPAC Name(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
SMILESCc1[nH]cnc1-c1nnc2n1[C@@H](C)C(=O)N(Cc1cccc(F)c1)C2
InChIInChI=1S/C17H17FN6O/c1-10-15(20-9-19-10)16-22-21-14-8-23(17(25)11(2)24(14)16)7-12-4-3-5-13(18)6-12/h3-6,9,11H,7-8H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyTYTQPBYZTRMMHM-NSHDSACASA-N
XLogP2.22
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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)-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
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
(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
(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
(5S)-7-benzyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163315618
(5S)-7-benzyl-5-methyl-3-pyridin-2-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163310785
(5R)-7-benzyl-3-(2-chlorophenyl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163308715
(5S)-7-benzyl-5-methyl-3-(1-methylpyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163312275
(3S)-1-benzyl-4-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165423232
(5S)-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163310455
(5S)-7-benzyl-5-methyl-3-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163314441

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1[nH]cnc1-c1nnc2n1[C@@H](C)C(=O)N(Cc1cccc(F)c1)C2.
What is the InChIKey of (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?
The InChIKey is TYTQPBYZTRMMHM-NSHDSACASA-N. The full InChI is InChI=1S/C17H17FN6O/c1-10-15(20-9-19-10)16-22-21-14-8-23(17(25)11(2)24(14)16)7-12-4-3-5-13(18)6-12/h3-6,9,11H,7-8H2,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 340.36 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164695993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).