3-[(8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzoic acid

C17H22N4O2 — CID 122033267

IUPAC3-[(8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzoic acid
SMILESCC(C)c1nnc2n1CCN(Cc1cccc(C(=O)O)c1)C2C
InChIInChI=1S/C17H22N4O2/c1-11(2)15-18-19-16-12(3)20(7-8-21(15)16)10-13-5-4-6-14(9-13)17(22)23/h4-6,9,11-12H,7-8,10H2,1-3H3,(H,22,23)
InChIKeyLNTWAABODCDCIF-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.68
Rot. Bonds4

About 3-[(8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzoic acid

3-[(8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzoic acid (PubChem CID 122033267) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-[(8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzoic acid
PubChem CID122033267
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name3-[(8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzoic acid
SMILESCC(C)c1nnc2n1CCN(Cc1cccc(C(=O)O)c1)C2C
InChIInChI=1S/C17H22N4O2/c1-11(2)15-18-19-16-12(3)20(7-8-21(15)16)10-13-5-4-6-14(9-13)17(22)23/h4-6,9,11-12H,7-8,10H2,1-3H3,(H,22,23)
InChIKeyLNTWAABODCDCIF-UHFFFAOYSA-N
XLogP2.68
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
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3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid
CID 122034179
3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid
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3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 62777259
3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
CID 40801162
3-[(2,4-diethylpiperazin-1-yl)methyl]benzoic acid
CID 122035094
3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzoic acid
CID 79920463
3-[[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]methyl]benzoic acid
CID 122029016
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537

Frequently Asked Questions

What is the IUPAC name of 3-[(8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzoic acid?
The IUPAC name of 3-[(8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzoic acid (CID 122033267) is 3-[(8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzoic acid is CC(C)c1nnc2n1CCN(Cc1cccc(C(=O)O)c1)C2C.
What is the InChIKey of 3-[(8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzoic acid?
The InChIKey is LNTWAABODCDCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-11(2)15-18-19-16-12(3)20(7-8-21(15)16)10-13-5-4-6-14(9-13)17(22)23/h4-6,9,11-12H,7-8,10H2,1-3H3,(H,22,23).
What are the key properties of 3-[(8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzoic acid?
3-[(8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzoic acid has a molecular weight of 314.39 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzoic acid is sourced from PubChem (CID 122033267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).