N-ethyl-N-[(6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]ethanamine

C13H16N6S — CID 47001974

IUPACN-ethyl-N-[(6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]ethanamine
SMILESCCN(CC)Cc1nnc2sc(-c3ccncc3)nn12
InChIInChI=1S/C13H16N6S/c1-3-18(4-2)9-11-15-16-13-19(11)17-12(20-13)10-5-7-14-8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeyUEVUTVNNUCFNGY-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.09
Rot. Bonds5

About N-ethyl-N-[(6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]ethanamine

N-ethyl-N-[(6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]ethanamine (PubChem CID 47001974) has the molecular formula C13H16N6S and a molecular weight of 288.38 g/mol. Its IUPAC name is N-ethyl-N-[(6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[(6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]ethanamine
PubChem CID47001974
Molecular FormulaC13H16N6S
Molecular Weight288.38 g/mol
Exact Mass288.12
IUPAC NameN-ethyl-N-[(6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]ethanamine
SMILESCCN(CC)Cc1nnc2sc(-c3ccncc3)nn12
InChIInChI=1S/C13H16N6S/c1-3-18(4-2)9-11-15-16-13-19(11)17-12(20-13)10-5-7-14-8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeyUEVUTVNNUCFNGY-UHFFFAOYSA-N
XLogP2.09
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]ethanamine?
The IUPAC name of N-ethyl-N-[(6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]ethanamine (CID 47001974) is N-ethyl-N-[(6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]ethanamine.
What is the SMILES notation for N-ethyl-N-[(6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]ethanamine?
The canonical SMILES for N-ethyl-N-[(6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]ethanamine is CCN(CC)Cc1nnc2sc(-c3ccncc3)nn12.
What is the InChIKey of N-ethyl-N-[(6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]ethanamine?
The InChIKey is UEVUTVNNUCFNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6S/c1-3-18(4-2)9-11-15-16-13-19(11)17-12(20-13)10-5-7-14-8-6-10/h5-8H,3-4,9H2,1-2H3.
What are the key properties of N-ethyl-N-[(6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]ethanamine?
N-ethyl-N-[(6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]ethanamine has a molecular weight of 288.38 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 47001974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).