(1R)-1-(3,4-dimethylphenyl)-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanol

C16H22N4O — CID 95607590

IUPAC(1R)-1-(3,4-dimethylphenyl)-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanol
SMILESCc1ccc([C@@H](O)CN2CCn3c(C)nnc3C2)cc1C
InChIInChI=1S/C16H22N4O/c1-11-4-5-14(8-12(11)2)15(21)9-19-6-7-20-13(3)17-18-16(20)10-19/h4-5,8,15,21H,6-7,9-10H2,1-3H3/t15-/m0/s1
InChIKeyIBXWMCNXSYHYTP-HNNXBMFYSA-N
MW286.38 g/mol
LogP1.75
Rot. Bonds3

About (1R)-1-(3,4-dimethylphenyl)-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanol

(1R)-1-(3,4-dimethylphenyl)-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanol (PubChem CID 95607590) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is (1R)-1-(3,4-dimethylphenyl)-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanol.

Molecular Properties

Compound Name(1R)-1-(3,4-dimethylphenyl)-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanol
PubChem CID95607590
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name(1R)-1-(3,4-dimethylphenyl)-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanol
SMILESCc1ccc([C@@H](O)CN2CCn3c(C)nnc3C2)cc1C
InChIInChI=1S/C16H22N4O/c1-11-4-5-14(8-12(11)2)15(21)9-19-6-7-20-13(3)17-18-16(20)10-19/h4-5,8,15,21H,6-7,9-10H2,1-3H3/t15-/m0/s1
InChIKeyIBXWMCNXSYHYTP-HNNXBMFYSA-N
XLogP1.75
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R)-1-(3,4-dimethylphenyl)-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanol with MolForge

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Related Compounds

(2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]propan-2-ol
CID 95610555
(2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
CID 95336027
1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 95138379
(2R)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 95610396
2-(8-azaspiro[4.5]decan-8-yl)-1-(3,4-dimethylphenyl)ethanol
CID 63159070
1-(3,4-dimethylphenyl)-2-(3,3-dimethylpyrrolidin-1-yl)ethanol
CID 79038375
7-ethyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 67522973
tert-butyl 4-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 56771178
2-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62937875
4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline
CID 90103594
2-(aziridin-1-yl)-1-(4-methylphenyl)ethanol
CID 82125221
(1R)-1-(3,4-dimethylphenyl)-2-[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]ethanol
CID 100841952

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3,4-dimethylphenyl)-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanol?
The IUPAC name of (1R)-1-(3,4-dimethylphenyl)-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanol (CID 95607590) is (1R)-1-(3,4-dimethylphenyl)-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanol.
What is the SMILES notation for (1R)-1-(3,4-dimethylphenyl)-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanol?
The canonical SMILES for (1R)-1-(3,4-dimethylphenyl)-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanol is Cc1ccc([C@@H](O)CN2CCn3c(C)nnc3C2)cc1C.
What is the InChIKey of (1R)-1-(3,4-dimethylphenyl)-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanol?
The InChIKey is IBXWMCNXSYHYTP-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-11-4-5-14(8-12(11)2)15(21)9-19-6-7-20-13(3)17-18-16(20)10-19/h4-5,8,15,21H,6-7,9-10H2,1-3H3/t15-/m0/s1.
What are the key properties of (1R)-1-(3,4-dimethylphenyl)-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanol?
(1R)-1-(3,4-dimethylphenyl)-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanol has a molecular weight of 286.38 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3,4-dimethylphenyl)-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanol is sourced from PubChem (CID 95607590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).