4-(6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)benzoic acid

C18H12N4O2 — CID 156503118

IUPAC4-(6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nnc3cnc(-c4ccccc4)cn23)cc1
InChIInChI=1S/C18H12N4O2/c23-18(24)14-8-6-13(7-9-14)17-21-20-16-10-19-15(11-22(16)17)12-4-2-1-3-5-12/h1-11H,(H,23,24)
InChIKeyJOTGNTCDOCWEAT-UHFFFAOYSA-N
MW316.32 g/mol
LogP3.16
Rot. Bonds3

About 4-(6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)benzoic acid

4-(6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)benzoic acid (PubChem CID 156503118) has the molecular formula C18H12N4O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is 4-(6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)benzoic acid
PubChem CID156503118
Molecular FormulaC18H12N4O2
Molecular Weight316.32 g/mol
Exact Mass316.10
IUPAC Name4-(6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nnc3cnc(-c4ccccc4)cn23)cc1
InChIInChI=1S/C18H12N4O2/c23-18(24)14-8-6-13(7-9-14)17-21-20-16-10-19-15(11-22(16)17)12-4-2-1-3-5-12/h1-11H,(H,23,24)
InChIKeyJOTGNTCDOCWEAT-UHFFFAOYSA-N
XLogP3.16
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazine
CID 13199874
4-(7-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzoic acid
CID 117158556
4-(4-phenylimidazol-1-yl)benzoic acid
CID 58156765
4-(7-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzoic acid
CID 117158557
3-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzoic acid
CID 117158435
4-[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]benzoic acid
CID 54333176
3-(6-methyl-2-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 62390041
3-(3,5-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 62388963
N-(acetamidomethyl)-4-(6-phenylimidazo[1,5-a]pyrazin-3-yl)benzamide
CID 175388250
4-(2-phenylpyrimidin-4-yl)benzoic acid
CID 11637659
6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid
CID 59153724
4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]phenol
CID 134555720

Frequently Asked Questions

What is the IUPAC name of 4-(6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)benzoic acid?
The IUPAC name of 4-(6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)benzoic acid (CID 156503118) is 4-(6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)benzoic acid.
What is the SMILES notation for 4-(6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)benzoic acid?
The canonical SMILES for 4-(6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)benzoic acid is O=C(O)c1ccc(-c2nnc3cnc(-c4ccccc4)cn23)cc1.
What is the InChIKey of 4-(6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)benzoic acid?
The InChIKey is JOTGNTCDOCWEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O2/c23-18(24)14-8-6-13(7-9-14)17-21-20-16-10-19-15(11-22(16)17)12-4-2-1-3-5-12/h1-11H,(H,23,24).
What are the key properties of 4-(6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)benzoic acid?
4-(6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)benzoic acid has a molecular weight of 316.32 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)benzoic acid is sourced from PubChem (CID 156503118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).