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

C20H19FN4O2 — CID 163309332

IUPAC(5S)-7-[(3-fluorophenyl)methyl]-3-(4-methoxyphenyl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESCOc1ccc(-c2nnc3n2[C@@H](C)C(=O)N(Cc2cccc(F)c2)C3)cc1
InChIInChI=1S/C20H19FN4O2/c1-13-20(26)24(11-14-4-3-5-16(21)10-14)12-18-22-23-19(25(13)18)15-6-8-17(27-2)9-7-15/h3-10,13H,11-12H2,1-2H3/t13-/m0/s1
InChIKeyLXPYPJSCZQUNIV-ZDUSSCGKSA-N
MW366.40 g/mol
LogP3.20
Rot. Bonds4

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

(5S)-7-[(3-fluorophenyl)methyl]-3-(4-methoxyphenyl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (PubChem CID 163309332) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is (5S)-7-[(3-fluorophenyl)methyl]-3-(4-methoxyphenyl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.

Molecular Properties

Compound Name(5S)-7-[(3-fluorophenyl)methyl]-3-(4-methoxyphenyl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
PubChem CID163309332
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Name(5S)-7-[(3-fluorophenyl)methyl]-3-(4-methoxyphenyl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESCOc1ccc(-c2nnc3n2[C@@H](C)C(=O)N(Cc2cccc(F)c2)C3)cc1
InChIInChI=1S/C20H19FN4O2/c1-13-20(26)24(11-14-4-3-5-16(21)10-14)12-18-22-23-19(25(13)18)15-6-8-17(27-2)9-7-15/h3-10,13H,11-12H2,1-2H3/t13-/m0/s1
InChIKeyLXPYPJSCZQUNIV-ZDUSSCGKSA-N
XLogP3.20
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-amino-1-[8-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 45265945
1-[3,5-Bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone
CID 66573649
N-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 134790953
(R)-N-(1-(4-(4-methoxybenzyl)-5-benzyl-4H-1,2,4-triazol-3-yl)-2-phenylethyl)-2-amino-2-methylpropanamide
CID 44446154
2-[3-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555580
1-(3,5-Diphenyl-3,4-dihydropyrazol-2-yl)-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone
CID 66573485
2-[5-(4-Methoxyphenyl)tetrazol-1-yl]-1-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 66573543
1-[3-(4-Methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone
CID 66573545
2-[5-(4-Methoxyphenyl)tetrazol-1-yl]-1-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 66573603
7-[(4-fluorophenyl)methyl]-8-(4-methoxyphenyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazine
CID 118169440
N-cyclohexyl-N-ethyl-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42902175
(3-fluoro-4-methoxyphenyl)[3-methyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]methanone
CID 53193547

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[(3-fluorophenyl)methyl]-3-(4-methoxyphenyl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The IUPAC name of (5S)-7-[(3-fluorophenyl)methyl]-3-(4-methoxyphenyl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (CID 163309332) is (5S)-7-[(3-fluorophenyl)methyl]-3-(4-methoxyphenyl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.
What is the SMILES notation for (5S)-7-[(3-fluorophenyl)methyl]-3-(4-methoxyphenyl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The canonical SMILES for (5S)-7-[(3-fluorophenyl)methyl]-3-(4-methoxyphenyl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is COc1ccc(-c2nnc3n2[C@@H](C)C(=O)N(Cc2cccc(F)c2)C3)cc1.
What is the InChIKey of (5S)-7-[(3-fluorophenyl)methyl]-3-(4-methoxyphenyl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The InChIKey is LXPYPJSCZQUNIV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-13-20(26)24(11-14-4-3-5-16(21)10-14)12-18-22-23-19(25(13)18)15-6-8-17(27-2)9-7-15/h3-10,13H,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of (5S)-7-[(3-fluorophenyl)methyl]-3-(4-methoxyphenyl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
(5S)-7-[(3-fluorophenyl)methyl]-3-(4-methoxyphenyl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one has a molecular weight of 366.40 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[(3-fluorophenyl)methyl]-3-(4-methoxyphenyl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is sourced from PubChem (CID 163309332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).