1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]butan-2-amine

C16H18N4S — CID 63819025

IUPAC1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Sc2nnc3ccccn23)cc1
InChIInChI=1S/C16H18N4S/c1-2-13(17)11-12-6-8-14(9-7-12)21-16-19-18-15-5-3-4-10-20(15)16/h3-10,13H,2,11,17H2,1H3
InChIKeyRIUIUWXECHLCHV-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.16
Rot. Bonds5

About 1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]butan-2-amine

1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]butan-2-amine (PubChem CID 63819025) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]butan-2-amine
PubChem CID63819025
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Sc2nnc3ccccn23)cc1
InChIInChI=1S/C16H18N4S/c1-2-13(17)11-12-6-8-14(9-7-12)21-16-19-18-15-5-3-4-10-20(15)16/h3-10,13H,2,11,17H2,1H3
InChIKeyRIUIUWXECHLCHV-UHFFFAOYSA-N
XLogP3.16
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine
CID 63820038
(1R)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanol
CID 55238535
(2S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine
CID 104889221
2-methyl-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)aniline
CID 55132687
3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-1-ol
CID 64899231
N-[[3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]methyl]ethanamine
CID 63807416
1-(1-methylpyrazol-4-yl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine
CID 62848930
[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)phenyl]methanamine
CID 62848938
[5-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]methanamine
CID 107931468
(1R)-1-[3-fluoro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine
CID 63371478
N-methyl-1-[6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)-3-pyridinyl]methanamine
CID 80650906
1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine
CID 62912279

Frequently Asked Questions

What is the IUPAC name of 1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]butan-2-amine?
The IUPAC name of 1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]butan-2-amine (CID 63819025) is 1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]butan-2-amine?
The canonical SMILES for 1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]butan-2-amine is CCC(N)Cc1ccc(Sc2nnc3ccccn23)cc1.
What is the InChIKey of 1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]butan-2-amine?
The InChIKey is RIUIUWXECHLCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-2-13(17)11-12-6-8-14(9-7-12)21-16-19-18-15-5-3-4-10-20(15)16/h3-10,13H,2,11,17H2,1H3.
What are the key properties of 1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]butan-2-amine?
1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]butan-2-amine has a molecular weight of 298.42 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]butan-2-amine is sourced from PubChem (CID 63819025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).