2-[(5-butyl-6-chloro-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid

C13H15ClN4O4 — CID 67049585

IUPAC2-[(5-butyl-6-chloro-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid
SMILESCCCCc1c(Cl)c(=O)c(C(=O)NCC(=O)O)c2nc[nH]n12
InChIInChI=1S/C13H15ClN4O4/c1-2-3-4-7-10(14)11(21)9(12-16-6-17-18(7)12)13(22)15-5-8(19)20/h6H,2-5H2,1H3,(H,15,22)(H,16,17)(H,19,20)
InChIKeyFDFVNQXZBXCDFK-UHFFFAOYSA-N
MW326.74 g/mol
LogP0.83
Rot. Bonds6

About 2-[(5-butyl-6-chloro-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid

2-[(5-butyl-6-chloro-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid (PubChem CID 67049585) has the molecular formula C13H15ClN4O4 and a molecular weight of 326.74 g/mol. Its IUPAC name is 2-[(5-butyl-6-chloro-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-butyl-6-chloro-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid
PubChem CID67049585
Molecular FormulaC13H15ClN4O4
Molecular Weight326.74 g/mol
Exact Mass326.08
IUPAC Name2-[(5-butyl-6-chloro-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid
SMILESCCCCc1c(Cl)c(=O)c(C(=O)NCC(=O)O)c2nc[nH]n12
InChIInChI=1S/C13H15ClN4O4/c1-2-3-4-7-10(14)11(21)9(12-16-6-17-18(7)12)13(22)15-5-8(19)20/h6H,2-5H2,1H3,(H,15,22)(H,16,17)(H,19,20)
InChIKeyFDFVNQXZBXCDFK-UHFFFAOYSA-N
XLogP0.83
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(5-butyl-6-chloro-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-butyl-6-chloro-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(5-butyl-6-chloro-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid (CID 67049585) is 2-[(5-butyl-6-chloro-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-butyl-6-chloro-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(5-butyl-6-chloro-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid is CCCCc1c(Cl)c(=O)c(C(=O)NCC(=O)O)c2nc[nH]n12.
What is the InChIKey of 2-[(5-butyl-6-chloro-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid?
The InChIKey is FDFVNQXZBXCDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O4/c1-2-3-4-7-10(14)11(21)9(12-16-6-17-18(7)12)13(22)15-5-8(19)20/h6H,2-5H2,1H3,(H,15,22)(H,16,17)(H,19,20).
What are the key properties of 2-[(5-butyl-6-chloro-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid?
2-[(5-butyl-6-chloro-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid has a molecular weight of 326.74 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butyl-6-chloro-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid is sourced from PubChem (CID 67049585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).