1-[2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]cyclobutane-1-carboxylic acid

C18H22N4O2 — CID 167935577

IUPAC1-[2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CCN2CCn3c(nnc3-c3ccccc3)C2)CCC1
InChIInChI=1S/C18H22N4O2/c23-17(24)18(7-4-8-18)9-10-21-11-12-22-15(13-21)19-20-16(22)14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H,23,24)
InChIKeyLKURCLJPVARPMW-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.41
Rot. Bonds5

About 1-[2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]cyclobutane-1-carboxylic acid

1-[2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]cyclobutane-1-carboxylic acid (PubChem CID 167935577) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]cyclobutane-1-carboxylic acid
PubChem CID167935577
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-[2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CCN2CCn3c(nnc3-c3ccccc3)C2)CCC1
InChIInChI=1S/C18H22N4O2/c23-17(24)18(7-4-8-18)9-10-21-11-12-22-15(13-21)19-20-16(22)14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H,23,24)
InChIKeyLKURCLJPVARPMW-UHFFFAOYSA-N
XLogP2.41
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]cyclobutane-1-carboxylic acid (CID 167935577) is 1-[2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]cyclobutane-1-carboxylic acid is O=C(O)C1(CCN2CCn3c(nnc3-c3ccccc3)C2)CCC1.
What is the InChIKey of 1-[2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]cyclobutane-1-carboxylic acid?
The InChIKey is LKURCLJPVARPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c23-17(24)18(7-4-8-18)9-10-21-11-12-22-15(13-21)19-20-16(22)14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H,23,24).
What are the key properties of 1-[2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]cyclobutane-1-carboxylic acid?
1-[2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]cyclobutane-1-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 167935577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).