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

C14H15N5O2 — CID 122058463

IUPAC4-[(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)amino]butanoic acid
SMILESCc1nnc2c3ccccc3c(NCCCC(=O)O)nn12
InChIInChI=1S/C14H15N5O2/c1-9-16-17-14-11-6-3-2-5-10(11)13(18-19(9)14)15-8-4-7-12(20)21/h2-3,5-6H,4,7-8H2,1H3,(H,15,18)(H,20,21)
InChIKeyHXASDYUFBJLXBC-UHFFFAOYSA-N
MW285.31 g/mol
LogP1.86
Rot. Bonds5

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

4-[(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)amino]butanoic acid (PubChem CID 122058463) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 4-[(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)amino]butanoic acid
PubChem CID122058463
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name4-[(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)amino]butanoic acid
SMILESCc1nnc2c3ccccc3c(NCCCC(=O)O)nn12
InChIInChI=1S/C14H15N5O2/c1-9-16-17-14-11-6-3-2-5-10(11)13(18-19(9)14)15-8-4-7-12(20)21/h2-3,5-6H,4,7-8H2,1H3,(H,15,18)(H,20,21)
InChIKeyHXASDYUFBJLXBC-UHFFFAOYSA-N
XLogP1.86
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)amino]butanoic acid?
The IUPAC name of 4-[(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)amino]butanoic acid (CID 122058463) is 4-[(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)amino]butanoic acid?
The canonical SMILES for 4-[(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)amino]butanoic acid is Cc1nnc2c3ccccc3c(NCCCC(=O)O)nn12.
What is the InChIKey of 4-[(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)amino]butanoic acid?
The InChIKey is HXASDYUFBJLXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c1-9-16-17-14-11-6-3-2-5-10(11)13(18-19(9)14)15-8-4-7-12(20)21/h2-3,5-6H,4,7-8H2,1H3,(H,15,18)(H,20,21).
What are the key properties of 4-[(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)amino]butanoic acid?
4-[(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)amino]butanoic acid has a molecular weight of 285.31 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)amino]butanoic acid is sourced from PubChem (CID 122058463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).