2-fluoro-5-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]aniline

C12H12FN5S — CID 98020805

IUPAC2-fluoro-5-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]aniline
SMILESCc1nnc2sc(CCc3ccc(F)c(N)c3)nn12
InChIInChI=1S/C12H12FN5S/c1-7-15-16-12-18(7)17-11(19-12)5-3-8-2-4-9(13)10(14)6-8/h2,4,6H,3,5,14H2,1H3
InChIKeyOQZZPXXCZGLBFK-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.00
Rot. Bonds3

About 2-fluoro-5-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]aniline

2-fluoro-5-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]aniline (PubChem CID 98020805) has the molecular formula C12H12FN5S and a molecular weight of 277.33 g/mol. Its IUPAC name is 2-fluoro-5-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]aniline.

Molecular Properties

Compound Name2-fluoro-5-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]aniline
PubChem CID98020805
Molecular FormulaC12H12FN5S
Molecular Weight277.33 g/mol
Exact Mass277.08
IUPAC Name2-fluoro-5-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]aniline
SMILESCc1nnc2sc(CCc3ccc(F)c(N)c3)nn12
InChIInChI=1S/C12H12FN5S/c1-7-15-16-12-18(7)17-11(19-12)5-3-8-2-4-9(13)10(14)6-8/h2,4,6H,3,5,14H2,1H3
InChIKeyOQZZPXXCZGLBFK-UHFFFAOYSA-N
XLogP2.00
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]aniline?
The IUPAC name of 2-fluoro-5-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]aniline (CID 98020805) is 2-fluoro-5-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]aniline.
What is the SMILES notation for 2-fluoro-5-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]aniline?
The canonical SMILES for 2-fluoro-5-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]aniline is Cc1nnc2sc(CCc3ccc(F)c(N)c3)nn12.
What is the InChIKey of 2-fluoro-5-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]aniline?
The InChIKey is OQZZPXXCZGLBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5S/c1-7-15-16-12-18(7)17-11(19-12)5-3-8-2-4-9(13)10(14)6-8/h2,4,6H,3,5,14H2,1H3.
What are the key properties of 2-fluoro-5-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]aniline?
2-fluoro-5-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]aniline has a molecular weight of 277.33 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]aniline is sourced from PubChem (CID 98020805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).