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

C13H17ClN4O4 — CID 67049671

IUPAC2-[(5-butyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid;hydrochloride
SMILESCCCCc1cc(=O)c(C(=O)NCC(=O)O)c2nc[nH]n12.Cl
InChIInChI=1S/C13H16N4O4.ClH/c1-2-3-4-8-5-9(18)11(12-15-7-16-17(8)12)13(21)14-6-10(19)20;/h5,7H,2-4,6H2,1H3,(H,14,21)(H,15,16)(H,19,20);1H
InChIKeyAYSJCMSMVHAKII-UHFFFAOYSA-N
MW328.76 g/mol
LogP0.60
Rot. Bonds6

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

2-[(5-butyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid;hydrochloride (PubChem CID 67049671) has the molecular formula C13H17ClN4O4 and a molecular weight of 328.76 g/mol. Its IUPAC name is 2-[(5-butyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[(5-butyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid;hydrochloride
PubChem CID67049671
Molecular FormulaC13H17ClN4O4
Molecular Weight328.76 g/mol
Exact Mass328.09
IUPAC Name2-[(5-butyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid;hydrochloride
SMILESCCCCc1cc(=O)c(C(=O)NCC(=O)O)c2nc[nH]n12.Cl
InChIInChI=1S/C13H16N4O4.ClH/c1-2-3-4-8-5-9(18)11(12-15-7-16-17(8)12)13(21)14-6-10(19)20;/h5,7H,2-4,6H2,1H3,(H,14,21)(H,15,16)(H,19,20);1H
InChIKeyAYSJCMSMVHAKII-UHFFFAOYSA-N
XLogP0.60
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-butyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid;hydrochloride?
The IUPAC name of 2-[(5-butyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid;hydrochloride (CID 67049671) is 2-[(5-butyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[(5-butyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[(5-butyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid;hydrochloride is CCCCc1cc(=O)c(C(=O)NCC(=O)O)c2nc[nH]n12.Cl.
What is the InChIKey of 2-[(5-butyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid;hydrochloride?
The InChIKey is AYSJCMSMVHAKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4.ClH/c1-2-3-4-8-5-9(18)11(12-15-7-16-17(8)12)13(21)14-6-10(19)20;/h5,7H,2-4,6H2,1H3,(H,14,21)(H,15,16)(H,19,20);1H.
What are the key properties of 2-[(5-butyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid;hydrochloride?
2-[(5-butyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid;hydrochloride has a molecular weight of 328.76 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl)amino]acetic acid;hydrochloride is sourced from PubChem (CID 67049671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).