[7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid

C24H34N4O9 — CID 118747346

IUPAC[7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCOc1ccc(C(C)(C)C)cc1CN1CCn2c(CO)nnc2C1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H26N4O2.C6H8O7/c1-18(2,3)14-5-6-15(24-4)13(9-14)10-21-7-8-22-16(11-21)19-20-17(22)12-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,9,23H,7-8,10-12H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyILETWJXUCRZCBL-UHFFFAOYSA-N
MW522.56 g/mol
LogP0.84
Rot. Bonds9

About [7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid

[7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 118747346) has the molecular formula C24H34N4O9 and a molecular weight of 522.56 g/mol. Its IUPAC name is [7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name[7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID118747346
Molecular FormulaC24H34N4O9
Molecular Weight522.56 g/mol
Exact Mass522.23
IUPAC Name[7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCOc1ccc(C(C)(C)C)cc1CN1CCn2c(CO)nnc2C1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H26N4O2.C6H8O7/c1-18(2,3)14-5-6-15(24-4)13(9-14)10-21-7-8-22-16(11-21)19-20-17(22)12-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,9,23H,7-8,10-12H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyILETWJXUCRZCBL-UHFFFAOYSA-N
XLogP0.84
TPSA195.54 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol
CID 118747345
2-benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 72799827
3-tert-butyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 138034518
7-[(3,4-dimethoxyphenyl)methyl]-2-propan-2-yl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670897
1-[2-(5-tert-butyl-2-methoxyphenyl)ethyl]piperidine-4-carboxylic acid
CID 95404988
1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670499
3-amino-3-(3-ethyl-4-methoxyphenyl)butanoic acid
CID 82291919
2-(5-tert-butyl-2-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110767353
1-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 4612609
N-[3-(3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-ylmethyl)-4-methoxyphenyl]-3-phenylpropanamide
CID 50750458
2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]propan-2-amine
CID 117411192
2-(5-tert-butyl-2-methoxyphenyl)-1-piperazin-1-ylethanone
CID 82134931

Frequently Asked Questions

What is the IUPAC name of [7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of [7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 118747346) is [7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for [7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for [7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid is COc1ccc(C(C)(C)C)cc1CN1CCn2c(CO)nnc2C1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of [7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is ILETWJXUCRZCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2.C6H8O7/c1-18(2,3)14-5-6-15(24-4)13(9-14)10-21-7-8-22-16(11-21)19-20-17(22)12-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,9,23H,7-8,10-12H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of [7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid?
[7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 522.56 g/mol, XLogP of 0.84, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 118747346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).