methyl 2-(propan-2-ylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate

C13H18N4O2S — CID 62849657

IUPACmethyl 2-(propan-2-ylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate
SMILESCOC(=O)C(CSc1nnc2ccccn12)NC(C)C
InChIInChI=1S/C13H18N4O2S/c1-9(2)14-10(12(18)19-3)8-20-13-16-15-11-6-4-5-7-17(11)13/h4-7,9-10,14H,8H2,1-3H3
InChIKeyNZNDLKZVWQMNKU-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.36
Rot. Bonds6

About methyl 2-(propan-2-ylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate

methyl 2-(propan-2-ylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate (PubChem CID 62849657) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is methyl 2-(propan-2-ylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(propan-2-ylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate
PubChem CID62849657
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Namemethyl 2-(propan-2-ylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate
SMILESCOC(=O)C(CSc1nnc2ccccn12)NC(C)C
InChIInChI=1S/C13H18N4O2S/c1-9(2)14-10(12(18)19-3)8-20-13-16-15-11-6-4-5-7-17(11)13/h4-7,9-10,14H,8H2,1-3H3
InChIKeyNZNDLKZVWQMNKU-UHFFFAOYSA-N
XLogP1.36
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-(propan-2-ylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate with MolForge

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Related Compounds

methyl 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate
CID 60626209
(2S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine
CID 104889221
1-(propan-2-ylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol
CID 62851233
ethyl 3-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoate
CID 60626192
N-[(2S)-butan-2-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 8015110
methyl 3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate
CID 15627151
N-[(2R)-pentan-2-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 2434105
2-ethoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid
CID 63099315
3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-1-ol
CID 64899231
N-phenyl-N-propan-2-yl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558393
N,N-bis(2-methylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 44774984
methyl 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzoate
CID 2379528

Frequently Asked Questions

What is the IUPAC name of methyl 2-(propan-2-ylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate?
The IUPAC name of methyl 2-(propan-2-ylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate (CID 62849657) is methyl 2-(propan-2-ylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-(propan-2-ylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate?
The canonical SMILES for methyl 2-(propan-2-ylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate is COC(=O)C(CSc1nnc2ccccn12)NC(C)C.
What is the InChIKey of methyl 2-(propan-2-ylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate?
The InChIKey is NZNDLKZVWQMNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-9(2)14-10(12(18)19-3)8-20-13-16-15-11-6-4-5-7-17(11)13/h4-7,9-10,14H,8H2,1-3H3.
What are the key properties of methyl 2-(propan-2-ylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate?
methyl 2-(propan-2-ylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate has a molecular weight of 294.38 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(propan-2-ylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate is sourced from PubChem (CID 62849657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).