(3-fluoro-4-hydroxyphenyl)-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C21H21FN4O2 — CID 164688304

IUPAC(3-fluoro-4-hydroxyphenyl)-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@H]1CN(C(=O)c2ccc(O)c(F)c2)Cc2nnc(CCc3ccccc3)n21
InChIInChI=1S/C21H21FN4O2/c1-14-12-25(21(28)16-8-9-18(27)17(22)11-16)13-20-24-23-19(26(14)20)10-7-15-5-3-2-4-6-15/h2-6,8-9,11,14,27H,7,10,12-13H2,1H3/t14-/m0/s1
InChIKeyOZCOCJCCIJGTDV-AWEZNQCLSA-N
MW380.42 g/mol
LogP3.12
Rot. Bonds4

About (3-fluoro-4-hydroxyphenyl)-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

(3-fluoro-4-hydroxyphenyl)-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 164688304) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is (3-fluoro-4-hydroxyphenyl)-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-hydroxyphenyl)-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID164688304
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name(3-fluoro-4-hydroxyphenyl)-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@H]1CN(C(=O)c2ccc(O)c(F)c2)Cc2nnc(CCc3ccccc3)n21
InChIInChI=1S/C21H21FN4O2/c1-14-12-25(21(28)16-8-9-18(27)17(22)11-16)13-20-24-23-19(26(14)20)10-7-15-5-3-2-4-6-15/h2-6,8-9,11,14,27H,7,10,12-13H2,1H3/t14-/m0/s1
InChIKeyOZCOCJCCIJGTDV-AWEZNQCLSA-N
XLogP3.12
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3-fluoro-4-hydroxyphenyl)-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone with MolForge

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Related Compounds

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(3-fluoro-4-methoxyphenyl)[3-methyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]methanone
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CID 53193585
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CID 71836695
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2-[4-(Cyclopropylmethyl)-4H-1,2,4-triazol-3-YL]-1-(3-fluoro-4-methoxybenzoyl)piperidine
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(2-fluorophenyl)-[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-hydroxyphenyl)-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of (3-fluoro-4-hydroxyphenyl)-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 164688304) is (3-fluoro-4-hydroxyphenyl)-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for (3-fluoro-4-hydroxyphenyl)-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for (3-fluoro-4-hydroxyphenyl)-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is C[C@H]1CN(C(=O)c2ccc(O)c(F)c2)Cc2nnc(CCc3ccccc3)n21.
What is the InChIKey of (3-fluoro-4-hydroxyphenyl)-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is OZCOCJCCIJGTDV-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-14-12-25(21(28)16-8-9-18(27)17(22)11-16)13-20-24-23-19(26(14)20)10-7-15-5-3-2-4-6-15/h2-6,8-9,11,14,27H,7,10,12-13H2,1H3/t14-/m0/s1.
What are the key properties of (3-fluoro-4-hydroxyphenyl)-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(3-fluoro-4-hydroxyphenyl)-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 380.42 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-hydroxyphenyl)-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 164688304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).