2-cyclopropyl-2-(ethylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid

C14H18N4O2S — CID 63919869

IUPAC2-cyclopropyl-2-(ethylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid
SMILESCCNC(CSc1nnc2ccccn12)(C(=O)O)C1CC1
InChIInChI=1S/C14H18N4O2S/c1-2-15-14(12(19)20,10-6-7-10)9-21-13-17-16-11-5-3-4-8-18(11)13/h3-5,8,10,15H,2,6-7,9H2,1H3,(H,19,20)
InChIKeyPMMBUDWICLSJFJ-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.66
Rot. Bonds7

About 2-cyclopropyl-2-(ethylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid

2-cyclopropyl-2-(ethylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid (PubChem CID 63919869) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-cyclopropyl-2-(ethylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(ethylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid
PubChem CID63919869
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name2-cyclopropyl-2-(ethylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid
SMILESCCNC(CSc1nnc2ccccn12)(C(=O)O)C1CC1
InChIInChI=1S/C14H18N4O2S/c1-2-15-14(12(19)20,10-6-7-10)9-21-13-17-16-11-5-3-4-8-18(11)13/h3-5,8,10,15H,2,6-7,9H2,1H3,(H,19,20)
InChIKeyPMMBUDWICLSJFJ-UHFFFAOYSA-N
XLogP1.66
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-cyclopropyl-2-(ethylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid with MolForge

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Related Compounds

2-(cyclopropylamino)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid
CID 62848949
2-(cyclopropylamino)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 62850901
2-(ethylamino)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanamide
CID 62848602
2-methyl-2-(methylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 62851071
ethyl 3-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoate
CID 60626192
2-amino-2-methyl-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pentanoic acid
CID 62850363
1-(4-phenylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 972377
2,3-dimethyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-ol
CID 114399591
N-benzyl-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7889037
N-[(2S)-butan-2-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 8015110
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 11908002
3-(cyclohexylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 172905900

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(ethylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid?
The IUPAC name of 2-cyclopropyl-2-(ethylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid (CID 63919869) is 2-cyclopropyl-2-(ethylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(ethylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(ethylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid is CCNC(CSc1nnc2ccccn12)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(ethylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid?
The InChIKey is PMMBUDWICLSJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-2-15-14(12(19)20,10-6-7-10)9-21-13-17-16-11-5-3-4-8-18(11)13/h3-5,8,10,15H,2,6-7,9H2,1H3,(H,19,20).
What are the key properties of 2-cyclopropyl-2-(ethylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid?
2-cyclopropyl-2-(ethylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid has a molecular weight of 306.39 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(ethylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid is sourced from PubChem (CID 63919869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).