2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone

C20H24N4O — CID 98348118

IUPAC2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
SMILESO=C(C[C@H]1C[C@@H]2CC[C@@H]1C2)N1CCn2c(nnc2-c2ccccc2)C1
InChIInChI=1S/C20H24N4O/c25-19(12-17-11-14-6-7-16(17)10-14)23-8-9-24-18(13-23)21-22-20(24)15-4-2-1-3-5-15/h1-5,14,16-17H,6-13H2/t14-,16-,17-/m1/s1
InChIKeyDTYGIXFFNCYJMG-DJIMGWMZSA-N
MW336.44 g/mol
LogP3.11
Rot. Bonds3

About 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone

2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone (PubChem CID 98348118) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone.

Molecular Properties

Compound Name2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
PubChem CID98348118
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
SMILESO=C(C[C@H]1C[C@@H]2CC[C@@H]1C2)N1CCn2c(nnc2-c2ccccc2)C1
InChIInChI=1S/C20H24N4O/c25-19(12-17-11-14-6-7-16(17)10-14)23-8-9-24-18(13-23)21-22-20(24)15-4-2-1-3-5-15/h1-5,14,16-17H,6-13H2/t14-,16-,17-/m1/s1
InChIKeyDTYGIXFFNCYJMG-DJIMGWMZSA-N
XLogP3.11
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone with MolForge

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Related Compounds

2-(methylamino)-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 120704817
phenyl 4-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazine-1-carboxylate
CID 98786241
3-amino-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one
CID 119898835
3-benzhydryl-7-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 59415368
benzyl 3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 58417718
2-methyl-3-(methylamino)-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride
CID 119898826
1-(4-acetylpiperazin-1-yl)-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 78783667
(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[(2R)-piperidin-2-yl]methanone
CID 119898795
3-phenyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 127953120
(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-pyridin-2-ylmethanone
CID 134793170
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-piperidin-1-ylethanone
CID 98079737
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 8012085

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone?
The IUPAC name of 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone (CID 98348118) is 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone.
What is the SMILES notation for 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone?
The canonical SMILES for 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone is O=C(C[C@H]1C[C@@H]2CC[C@@H]1C2)N1CCn2c(nnc2-c2ccccc2)C1.
What is the InChIKey of 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone?
The InChIKey is DTYGIXFFNCYJMG-DJIMGWMZSA-N. The full InChI is InChI=1S/C20H24N4O/c25-19(12-17-11-14-6-7-16(17)10-14)23-8-9-24-18(13-23)21-22-20(24)15-4-2-1-3-5-15/h1-5,14,16-17H,6-13H2/t14-,16-,17-/m1/s1.
What are the key properties of 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone?
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone has a molecular weight of 336.44 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone is sourced from PubChem (CID 98348118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).