4-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)butanoic acid

C14H14N4O2 — CID 82167258

IUPAC4-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)butanoic acid
SMILESCc1nn2c(CCCC(=O)O)nnc2c2ccccc12
InChIInChI=1S/C14H14N4O2/c1-9-10-5-2-3-6-11(10)14-16-15-12(18(14)17-9)7-4-8-13(19)20/h2-3,5-6H,4,7-8H2,1H3,(H,19,20)
InChIKeyZYAIUQKZOUYFEY-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.99
Rot. Bonds4

About 4-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)butanoic acid

4-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)butanoic acid (PubChem CID 82167258) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 4-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)butanoic acid
PubChem CID82167258
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name4-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)butanoic acid
SMILESCc1nn2c(CCCC(=O)O)nnc2c2ccccc12
InChIInChI=1S/C14H14N4O2/c1-9-10-5-2-3-6-11(10)14-16-15-12(18(14)17-9)7-4-8-13(19)20/h2-3,5-6H,4,7-8H2,1H3,(H,19,20)
InChIKeyZYAIUQKZOUYFEY-UHFFFAOYSA-N
XLogP1.99
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)amino]butanoic acid
CID 122058463
N-[(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N-phenylfuran-2-carboxamide
CID 1248775
N-[(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N-phenylthiophene-2-carboxamide
CID 1266863
N-[2-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide
CID 4910545
4-(4,5-dimethyl-1,2,4-triazol-3-yl)butanoic acid
CID 50988979
4-(1,3-dimethylindazol-6-yl)butanoic acid
CID 117336304
pentanedioic acid;toluene
CID 159822689
N-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]acetamide
CID 2035062
4-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)butanoic acid
CID 62734691
4-[3-(dimethylamino)-4-oxoquinazolin-2-yl]butanoic acid
CID 83022728
6-methyl-2H-[1,2,4]triazolo[3,4-a]phthalazin-3-one
CID 13185782
3-(2-fluorophenyl)-6-methyl-[1,2,4]triazolo[3,4-a]phthalazine
CID 139616221

Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)butanoic acid?
The IUPAC name of 4-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)butanoic acid (CID 82167258) is 4-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)butanoic acid.
What is the SMILES notation for 4-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)butanoic acid?
The canonical SMILES for 4-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)butanoic acid is Cc1nn2c(CCCC(=O)O)nnc2c2ccccc12.
What is the InChIKey of 4-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)butanoic acid?
The InChIKey is ZYAIUQKZOUYFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-9-10-5-2-3-6-11(10)14-16-15-12(18(14)17-9)7-4-8-13(19)20/h2-3,5-6H,4,7-8H2,1H3,(H,19,20).
What are the key properties of 4-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)butanoic acid?
4-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)butanoic acid has a molecular weight of 270.29 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)butanoic acid is sourced from PubChem (CID 82167258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).