3-methyl-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]butanoic acid

C13H18N4O3 — CID 43468685

IUPAC3-methyl-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]butanoic acid
SMILESCC(C)C(NCCn1nc2ccccn2c1=O)C(=O)O
InChIInChI=1S/C13H18N4O3/c1-9(2)11(12(18)19)14-6-8-17-13(20)16-7-4-3-5-10(16)15-17/h3-5,7,9,11,14H,6,8H2,1-2H3,(H,18,19)
InChIKeyLIVKJZRRLGZIEM-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.19
Rot. Bonds6

About 3-methyl-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]butanoic acid

3-methyl-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]butanoic acid (PubChem CID 43468685) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-methyl-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]butanoic acid
PubChem CID43468685
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name3-methyl-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]butanoic acid
SMILESCC(C)C(NCCn1nc2ccccn2c1=O)C(=O)O
InChIInChI=1S/C13H18N4O3/c1-9(2)11(12(18)19)14-6-8-17-13(20)16-7-4-3-5-10(16)15-17/h3-5,7,9,11,14H,6,8H2,1-2H3,(H,18,19)
InChIKeyLIVKJZRRLGZIEM-UHFFFAOYSA-N
XLogP0.19
TPSA88.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]propanoic acid
CID 43245331
2-[2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 92846206
1-[(2R)-butan-2-yl]-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
CID 94796607
2-(3-oxobutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62017704
2-[2-(4-ethylpiperazin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 86927836
(2R)-2-(diethylamino)-3-methyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]butanamide
CID 95327050
2-methyl-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanamide
CID 116618681
2-(5-oxohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62017705
methyl 4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate
CID 43378341
N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3,3-diphenylpropanamide
CID 60524723
2-[3-(propylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 61387565
2-[2-hydroxy-3-(propan-2-ylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 43165993

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]butanoic acid (CID 43468685) is 3-methyl-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]butanoic acid is CC(C)C(NCCn1nc2ccccn2c1=O)C(=O)O.
What is the InChIKey of 3-methyl-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]butanoic acid?
The InChIKey is LIVKJZRRLGZIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-9(2)11(12(18)19)14-6-8-17-13(20)16-7-4-3-5-10(16)15-17/h3-5,7,9,11,14H,6,8H2,1-2H3,(H,18,19).
What are the key properties of 3-methyl-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]butanoic acid?
3-methyl-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]butanoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]butanoic acid is sourced from PubChem (CID 43468685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).