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

C20H19FN4O2 — CID 163307653

IUPAC(5S)-7-[(3-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)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(Cc3ccc(O)cc3)n21
InChIInChI=1S/C20H19FN4O2/c1-13-20(27)24(11-15-3-2-4-16(21)9-15)12-19-23-22-18(25(13)19)10-14-5-7-17(26)8-6-14/h2-9,13,26H,10-12H2,1H3/t13-/m0/s1
InChIKeyPAZAZBJMSQVYJN-ZDUSSCGKSA-N
MW366.40 g/mol
LogP2.82
Rot. Bonds4

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

(5S)-7-[(3-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (PubChem CID 163307653) 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-hydroxyphenyl)methyl]-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-hydroxyphenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
PubChem CID163307653
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Name(5S)-7-[(3-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)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(Cc3ccc(O)cc3)n21
InChIInChI=1S/C20H19FN4O2/c1-13-20(27)24(11-15-3-2-4-16(21)9-15)12-19-23-22-18(25(13)19)10-14-5-7-17(26)8-6-14/h2-9,13,26H,10-12H2,1H3/t13-/m0/s1
InChIKeyPAZAZBJMSQVYJN-ZDUSSCGKSA-N
XLogP2.82
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[1-[(4-Fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]phenol
CID 3201743
4-hydroxy-N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]benzamide
CID 155807903
2-[3,5-Bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(2-hydroxyphenyl)ethyl]piperidin-1-yl]ethanone
CID 123711839
1-[3-[3-ethenyl-5-fluoro-4-(2-fluoro-6-hydroxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 156514385
4-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]phenol
CID 1433960
4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]phenol
CID 6557655
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetamide
CID 53574818
4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenol
CID 82956794
2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-5-fluorophenol
CID 82980510
2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-4-fluorophenol
CID 82980511
4-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-3-fluorophenol
CID 107721133
1-[(3-Fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 112212351

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[(3-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-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-hydroxyphenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (CID 163307653) is (5S)-7-[(3-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-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-hydroxyphenyl)methyl]-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-hydroxyphenyl)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(Cc3ccc(O)cc3)n21.
What is the InChIKey of (5S)-7-[(3-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The InChIKey is PAZAZBJMSQVYJN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-13-20(27)24(11-15-3-2-4-16(21)9-15)12-19-23-22-18(25(13)19)10-14-5-7-17(26)8-6-14/h2-9,13,26H,10-12H2,1H3/t13-/m0/s1.
What are the key properties of (5S)-7-[(3-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
(5S)-7-[(3-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-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 2.82, 4 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]-3-[(4-hydroxyphenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is sourced from PubChem (CID 163307653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).