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

C15H15ClN4S — CID 62912278

IUPAC1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Sc2nnc3ccccn23)c(Cl)c1
InChIInChI=1S/C15H15ClN4S/c1-10(17-2)11-6-7-13(12(16)9-11)21-15-19-18-14-5-3-4-8-20(14)15/h3-10,17H,1-2H3
InChIKeySUQYEDSZVPXIKJ-UHFFFAOYSA-N
MW318.83 g/mol
LogP3.81
Rot. Bonds4

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

1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]-N-methylethanamine (PubChem CID 62912278) has the molecular formula C15H15ClN4S and a molecular weight of 318.83 g/mol. Its IUPAC name is 1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]-N-methylethanamine
PubChem CID62912278
Molecular FormulaC15H15ClN4S
Molecular Weight318.83 g/mol
Exact Mass318.07
IUPAC Name1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Sc2nnc3ccccn23)c(Cl)c1
InChIInChI=1S/C15H15ClN4S/c1-10(17-2)11-6-7-13(12(16)9-11)21-15-19-18-14-5-3-4-8-20(14)15/h3-10,17H,1-2H3
InChIKeySUQYEDSZVPXIKJ-UHFFFAOYSA-N
XLogP3.81
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 53.81
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]ethanamine
CID 62912279
(1R)-1-[3-fluoro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine
CID 63371478
(1R)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanol
CID 55238535
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558440
1-[5-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]-N-methylmethanamine
CID 63808629
1-[3-chloro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]-N-methylethanamine
CID 106923151
[2-chloro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]methanol
CID 63835689
3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzaldehyde
CID 63803060
[5-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]methanamine
CID 107931468
N-[[3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]methyl]ethanamine
CID 63807416
(2S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine
CID 104889221
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]-N-methylethanamine?
The IUPAC name of 1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]-N-methylethanamine (CID 62912278) is 1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]-N-methylethanamine is CNC(C)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]-N-methylethanamine?
The InChIKey is SUQYEDSZVPXIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4S/c1-10(17-2)11-6-7-13(12(16)9-11)21-15-19-18-14-5-3-4-8-20(14)15/h3-10,17H,1-2H3.
What are the key properties of 1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]-N-methylethanamine?
1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]-N-methylethanamine has a molecular weight of 318.83 g/mol, XLogP of 3.81, 4 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]-N-methylethanamine is sourced from PubChem (CID 62912278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).