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

C10H12N4OS — CID 82024661

IUPAC3-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butan-2-one
SMILESCC(=O)C(C)Sc1nnc2ccc(N)cn12
InChIInChI=1S/C10H12N4OS/c1-6(15)7(2)16-10-13-12-9-4-3-8(11)5-14(9)10/h3-5,7H,11H2,1-2H3
InChIKeyMOMLJNJXBLDOBD-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.38
Rot. Bonds3

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

3-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butan-2-one (PubChem CID 82024661) has the molecular formula C10H12N4OS and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butan-2-one.

Molecular Properties

Compound Name3-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butan-2-one
PubChem CID82024661
Molecular FormulaC10H12N4OS
Molecular Weight236.30 g/mol
Exact Mass236.07
IUPAC Name3-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butan-2-one
SMILESCC(=O)C(C)Sc1nnc2ccc(N)cn12
InChIInChI=1S/C10H12N4OS/c1-6(15)7(2)16-10-13-12-9-4-3-8(11)5-14(9)10/h3-5,7H,11H2,1-2H3
InChIKeyMOMLJNJXBLDOBD-UHFFFAOYSA-N
XLogP1.38
TPSA73.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

butan-2-yl 2-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoate
CID 82024664
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
3-(1-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 114028936
2-[[6-(dimethylsulfamoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 75468172
1-(4-ethylpiperazin-1-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan-1-one
CID 51335054
(2R)-N-[4-(dimethylamino)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 2622659
N-(4-methoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide
CID 46513852
3-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 24572638
(2S)-N-cyclopropyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 9373317
3-(2-methylsulfanylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 79205858
3-(3,5-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 55087007

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butan-2-one?
The IUPAC name of 3-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butan-2-one (CID 82024661) is 3-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butan-2-one.
What is the SMILES notation for 3-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butan-2-one?
The canonical SMILES for 3-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butan-2-one is CC(=O)C(C)Sc1nnc2ccc(N)cn12.
What is the InChIKey of 3-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butan-2-one?
The InChIKey is MOMLJNJXBLDOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS/c1-6(15)7(2)16-10-13-12-9-4-3-8(11)5-14(9)10/h3-5,7H,11H2,1-2H3.
What are the key properties of 3-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butan-2-one?
3-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butan-2-one has a molecular weight of 236.30 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butan-2-one is sourced from PubChem (CID 82024661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).