1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine

C14H13ClN4S — CID 62912279

IUPAC1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine
SMILESCC(N)c1ccc(Sc2nnc3ccccn23)c(Cl)c1
InChIInChI=1S/C14H13ClN4S/c1-9(16)10-5-6-12(11(15)8-10)20-14-18-17-13-4-2-3-7-19(13)14/h2-9H,16H2,1H3
InChIKeyAKJQHOKATMJTBL-UHFFFAOYSA-N
MW304.81 g/mol
LogP3.55
Rot. Bonds3

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

1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine (PubChem CID 62912279) has the molecular formula C14H13ClN4S and a molecular weight of 304.81 g/mol. Its IUPAC name is 1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine
PubChem CID62912279
Molecular FormulaC14H13ClN4S
Molecular Weight304.81 g/mol
Exact Mass304.05
IUPAC Name1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine
SMILESCC(N)c1ccc(Sc2nnc3ccccn23)c(Cl)c1
InChIInChI=1S/C14H13ClN4S/c1-9(16)10-5-6-12(11(15)8-10)20-14-18-17-13-4-2-3-7-19(13)14/h2-9H,16H2,1H3
InChIKeyAKJQHOKATMJTBL-UHFFFAOYSA-N
XLogP3.55
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.81
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]-N-methylethanamine
CID 62912278
(1R)-1-[3-fluoro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine
CID 63371478
(2S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine
CID 104889221
(1R)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanol
CID 55238535
3-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 78939006
[5-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]methanamine
CID 107931468
1-(3-chloro-4-pyrimidin-2-ylsulfanylphenyl)ethanamine
CID 55130165
(1R)-1-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]ethanamine
CID 63532454
[2-chloro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]methanol
CID 63835689
(1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine
CID 78944443
3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzaldehyde
CID 63803060
methyl 3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoate
CID 62850719

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine?
The IUPAC name of 1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine (CID 62912279) is 1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for 1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine?
The canonical SMILES for 1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine is CC(N)c1ccc(Sc2nnc3ccccn23)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine?
The InChIKey is AKJQHOKATMJTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4S/c1-9(16)10-5-6-12(11(15)8-10)20-14-18-17-13-4-2-3-7-19(13)14/h2-9H,16H2,1H3.
What are the key properties of 1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine?
1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine has a molecular weight of 304.81 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 62912279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).