butan-2-yl 2-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoate

C13H18N4O2S — CID 82024664

IUPACbutan-2-yl 2-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoate
SMILESCCC(C)OC(=O)C(C)Sc1nnc2ccc(N)cn12
InChIInChI=1S/C13H18N4O2S/c1-4-8(2)19-12(18)9(3)20-13-16-15-11-6-5-10(14)7-17(11)13/h5-9H,4,14H2,1-3H3
InChIKeySJDGIQSPNBWIEP-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.13
Rot. Bonds5

About butan-2-yl 2-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoate

butan-2-yl 2-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoate (PubChem CID 82024664) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is butan-2-yl 2-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namebutan-2-yl 2-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoate
PubChem CID82024664
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Namebutan-2-yl 2-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoate
SMILESCCC(C)OC(=O)C(C)Sc1nnc2ccc(N)cn12
InChIInChI=1S/C13H18N4O2S/c1-4-8(2)19-12(18)9(3)20-13-16-15-11-6-5-10(14)7-17(11)13/h5-9H,4,14H2,1-3H3
InChIKeySJDGIQSPNBWIEP-UHFFFAOYSA-N
XLogP2.13
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze butan-2-yl 2-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoate with MolForge

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Related Compounds

3-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butan-2-one
CID 82024661
2-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butanoic acid
CID 82024659
methyl 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate
CID 60626209
2-[[6-(dimethylsulfamoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 75468172
butan-2-yl 2-(5-amino-2-oxo-1-pyridinyl)acetate
CID 62816019
1-(4-ethylpiperazin-1-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan-1-one
CID 51335054
3-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 24572638
N-(5-chloro-2-methylphenyl)-2-[[6-(diethylsulfamoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide
CID 24572720
butan-2-yl 2-(4-aminophenyl)acetate
CID 43830814
3-(1-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 114028936
N-(4-methoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide
CID 46513852
ethyl 2-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetate
CID 79357243

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoate?
The IUPAC name of butan-2-yl 2-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoate (CID 82024664) is butan-2-yl 2-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoate.
What is the SMILES notation for butan-2-yl 2-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoate?
The canonical SMILES for butan-2-yl 2-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoate is CCC(C)OC(=O)C(C)Sc1nnc2ccc(N)cn12.
What is the InChIKey of butan-2-yl 2-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoate?
The InChIKey is SJDGIQSPNBWIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-4-8(2)19-12(18)9(3)20-13-16-15-11-6-5-10(14)7-17(11)13/h5-9H,4,14H2,1-3H3.
What are the key properties of butan-2-yl 2-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoate?
butan-2-yl 2-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoate has a molecular weight of 294.38 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 82024664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).