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

C16H18N4S — CID 63807416

IUPACN-[[3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Sc2nnc3ccccn23)c(C)c1
InChIInChI=1S/C16H18N4S/c1-3-17-11-13-7-8-14(12(2)10-13)21-16-19-18-15-6-4-5-9-20(15)16/h4-10,17H,3,11H2,1-2H3
InChIKeyXVHIZUXKHNPFOK-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.30
Rot. Bonds5

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

N-[[3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]methyl]ethanamine (PubChem CID 63807416) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is N-[[3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]methyl]ethanamine
PubChem CID63807416
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC NameN-[[3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Sc2nnc3ccccn23)c(C)c1
InChIInChI=1S/C16H18N4S/c1-3-17-11-13-7-8-14(12(2)10-13)21-16-19-18-15-6-4-5-9-20(15)16/h4-10,17H,3,11H2,1-2H3
InChIKeyXVHIZUXKHNPFOK-UHFFFAOYSA-N
XLogP3.30
TPSA42.22 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 ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzaldehyde
CID 63803060
3-[4-(ethylaminomethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 63808800
[5-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]methanamine
CID 107931468
1-[5-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]-N-methylmethanamine
CID 63808629
1-[5-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanone
CID 60678710
4,6-dimethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyridine-3-carbonitrile
CID 17469534
N-methyl-1-[6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)-3-pyridinyl]methanamine
CID 80650906
1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]butan-2-amine
CID 63819025
1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanone
CID 55023570
methyl 3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoate
CID 62850719
2-methyl-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)aniline
CID 55132687
N-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine
CID 64632580

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]methyl]ethanamine (CID 63807416) is N-[[3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]methyl]ethanamine is CCNCc1ccc(Sc2nnc3ccccn23)c(C)c1.
What is the InChIKey of N-[[3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]methyl]ethanamine?
The InChIKey is XVHIZUXKHNPFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-3-17-11-13-7-8-14(12(2)10-13)21-16-19-18-15-6-4-5-9-20(15)16/h4-10,17H,3,11H2,1-2H3.
What are the key properties of N-[[3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]methyl]ethanamine?
N-[[3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]methyl]ethanamine has a molecular weight of 298.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 63807416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).