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

C21H21FN4O2 — CID 163309595

IUPAC(5S)-7-[(3-fluorophenyl)methyl]-3-[2-(4-hydroxyphenyl)ethyl]-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(CCc3ccc(O)cc3)n21
InChIInChI=1S/C21H21FN4O2/c1-14-21(28)25(12-16-3-2-4-17(22)11-16)13-20-24-23-19(26(14)20)10-7-15-5-8-18(27)9-6-15/h2-6,8-9,11,14,27H,7,10,12-13H2,1H3/t14-/m0/s1
InChIKeyAKCAQYKYSKVVOO-AWEZNQCLSA-N
MW380.42 g/mol
LogP3.01
Rot. Bonds5

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

(5S)-7-[(3-fluorophenyl)methyl]-3-[2-(4-hydroxyphenyl)ethyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (PubChem CID 163309595) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is (5S)-7-[(3-fluorophenyl)methyl]-3-[2-(4-hydroxyphenyl)ethyl]-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-[2-(4-hydroxyphenyl)ethyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
PubChem CID163309595
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name(5S)-7-[(3-fluorophenyl)methyl]-3-[2-(4-hydroxyphenyl)ethyl]-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(CCc3ccc(O)cc3)n21
InChIInChI=1S/C21H21FN4O2/c1-14-21(28)25(12-16-3-2-4-17(22)11-16)13-20-24-23-19(26(14)20)10-7-15-5-8-18(27)9-6-15/h2-6,8-9,11,14,27H,7,10,12-13H2,1H3/t14-/m0/s1
InChIKeyAKCAQYKYSKVVOO-AWEZNQCLSA-N
XLogP3.01
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
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
1-Ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 112212353
1-(2-Ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine
CID 112213313
1-Ethyl-3-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 112213315
1-[(3-Fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine
CID 112224595
1-Ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine
CID 112224597

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[(3-fluorophenyl)methyl]-3-[2-(4-hydroxyphenyl)ethyl]-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-[2-(4-hydroxyphenyl)ethyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (CID 163309595) is (5S)-7-[(3-fluorophenyl)methyl]-3-[2-(4-hydroxyphenyl)ethyl]-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-[2-(4-hydroxyphenyl)ethyl]-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-[2-(4-hydroxyphenyl)ethyl]-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(CCc3ccc(O)cc3)n21.
What is the InChIKey of (5S)-7-[(3-fluorophenyl)methyl]-3-[2-(4-hydroxyphenyl)ethyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The InChIKey is AKCAQYKYSKVVOO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-14-21(28)25(12-16-3-2-4-17(22)11-16)13-20-24-23-19(26(14)20)10-7-15-5-8-18(27)9-6-15/h2-6,8-9,11,14,27H,7,10,12-13H2,1H3/t14-/m0/s1.
What are the key properties of (5S)-7-[(3-fluorophenyl)methyl]-3-[2-(4-hydroxyphenyl)ethyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
(5S)-7-[(3-fluorophenyl)methyl]-3-[2-(4-hydroxyphenyl)ethyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one has a molecular weight of 380.42 g/mol, XLogP of 3.01, 5 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-[2-(4-hydroxyphenyl)ethyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is sourced from PubChem (CID 163309595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).