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

C16H16N6O2 — CID 110097516

IUPAC2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccccc1-n1cc(CN2CCn3cnnc3C2)cn1
InChIInChI=1S/C16H16N6O2/c23-16(24)13-3-1-2-4-14(13)22-9-12(7-18-22)8-20-5-6-21-11-17-19-15(21)10-20/h1-4,7,9,11H,5-6,8,10H2,(H,23,24)
InChIKeyWWWRTVJZIONWMO-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.18
Rot. Bonds4

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

2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)pyrazol-1-yl]benzoic acid (PubChem CID 110097516) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)pyrazol-1-yl]benzoic acid
PubChem CID110097516
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccccc1-n1cc(CN2CCn3cnnc3C2)cn1
InChIInChI=1S/C16H16N6O2/c23-16(24)13-3-1-2-4-14(13)22-9-12(7-18-22)8-20-5-6-21-11-17-19-15(21)10-20/h1-4,7,9,11H,5-6,8,10H2,(H,23,24)
InChIKeyWWWRTVJZIONWMO-UHFFFAOYSA-N
XLogP1.18
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)pyrazol-1-yl]benzoic acid (CID 110097516) is 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)pyrazol-1-yl]benzoic acid is O=C(O)c1ccccc1-n1cc(CN2CCn3cnnc3C2)cn1.
What is the InChIKey of 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)pyrazol-1-yl]benzoic acid?
The InChIKey is WWWRTVJZIONWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2/c23-16(24)13-3-1-2-4-14(13)22-9-12(7-18-22)8-20-5-6-21-11-17-19-15(21)10-20/h1-4,7,9,11H,5-6,8,10H2,(H,23,24).
What are the key properties of 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)pyrazol-1-yl]benzoic acid?
2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 324.34 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 110097516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).