5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)pentanoic acid

C11H14N4O2 — CID 55125889

IUPAC5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)pentanoic acid
SMILESCc1cc2nnc(CCCCC(=O)O)n2cn1
InChIInChI=1S/C11H14N4O2/c1-8-6-10-14-13-9(15(10)7-12-8)4-2-3-5-11(16)17/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyPJLXQZGDZMGLIP-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.23
Rot. Bonds5

About 5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)pentanoic acid

5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)pentanoic acid (PubChem CID 55125889) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)pentanoic acid.

Molecular Properties

Compound Name5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)pentanoic acid
PubChem CID55125889
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)pentanoic acid
SMILESCc1cc2nnc(CCCCC(=O)O)n2cn1
InChIInChI=1S/C11H14N4O2/c1-8-6-10-14-13-9(15(10)7-12-8)4-2-3-5-11(16)17/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyPJLXQZGDZMGLIP-UHFFFAOYSA-N
XLogP1.23
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)pentanoic acid?
The IUPAC name of 5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)pentanoic acid (CID 55125889) is 5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)pentanoic acid.
What is the SMILES notation for 5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)pentanoic acid?
The canonical SMILES for 5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)pentanoic acid is Cc1cc2nnc(CCCCC(=O)O)n2cn1.
What is the InChIKey of 5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)pentanoic acid?
The InChIKey is PJLXQZGDZMGLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-8-6-10-14-13-9(15(10)7-12-8)4-2-3-5-11(16)17/h6-7H,2-5H2,1H3,(H,16,17).
What are the key properties of 5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)pentanoic acid?
5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)pentanoic acid has a molecular weight of 234.26 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)pentanoic acid is sourced from PubChem (CID 55125889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).