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

C12H13N5S — CID 82484133

IUPAC2-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]ethanamine
SMILESCc1nnc2sc(-c3ccc(CCN)cc3)nn12
InChIInChI=1S/C12H13N5S/c1-8-14-15-12-17(8)16-11(18-12)10-4-2-9(3-5-10)6-7-13/h2-5H,6-7,13H2,1H3
InChIKeyXYOCOXCGXQFZOE-UHFFFAOYSA-N
MW259.34 g/mol
LogP1.66
Rot. Bonds3

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

2-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]ethanamine (PubChem CID 82484133) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is 2-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]ethanamine
PubChem CID82484133
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name2-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]ethanamine
SMILESCc1nnc2sc(-c3ccc(CCN)cc3)nn12
InChIInChI=1S/C12H13N5S/c1-8-14-15-12-17(8)16-11(18-12)10-4-2-9(3-5-10)6-7-13/h2-5H,6-7,13H2,1H3
InChIKeyXYOCOXCGXQFZOE-UHFFFAOYSA-N
XLogP1.66
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]ethanamine
CID 114352052
6-(3,5-dimethylphenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 95910490
2,2-dimethyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]propanamide
CID 50811016
2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethanamine
CID 28812164
2-(4-chlorophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 1293785
6-[3-(chloromethyl)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114352430
2,2-dimethyl-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
CID 953914
N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-phenylbenzamide
CID 50810865
4-bromo-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 25247064
N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-phenylacetamide
CID 953912
4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 952391
2-chloro-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136928539

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]ethanamine?
The IUPAC name of 2-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]ethanamine (CID 82484133) is 2-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]ethanamine.
What is the SMILES notation for 2-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]ethanamine?
The canonical SMILES for 2-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]ethanamine is Cc1nnc2sc(-c3ccc(CCN)cc3)nn12.
What is the InChIKey of 2-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]ethanamine?
The InChIKey is XYOCOXCGXQFZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c1-8-14-15-12-17(8)16-11(18-12)10-4-2-9(3-5-10)6-7-13/h2-5H,6-7,13H2,1H3.
What are the key properties of 2-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]ethanamine?
2-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]ethanamine has a molecular weight of 259.34 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]ethanamine is sourced from PubChem (CID 82484133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).