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

C9H6FN5S — CID 107795259

IUPAC3-fluoro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESNc1ccc(-c2nn3cnnc3s2)c(F)c1
InChIInChI=1S/C9H6FN5S/c10-7-3-5(11)1-2-6(7)8-14-15-4-12-13-9(15)16-8/h1-4H,11H2
InChIKeyJNTNEMFXWWGHJA-UHFFFAOYSA-N
MW235.25 g/mol
LogP1.57
Rot. Bonds1

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

3-fluoro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (PubChem CID 107795259) has the molecular formula C9H6FN5S and a molecular weight of 235.25 g/mol. Its IUPAC name is 3-fluoro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.

Molecular Properties

Compound Name3-fluoro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
PubChem CID107795259
Molecular FormulaC9H6FN5S
Molecular Weight235.25 g/mol
Exact Mass235.03
IUPAC Name3-fluoro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESNc1ccc(-c2nn3cnnc3s2)c(F)c1
InChIInChI=1S/C9H6FN5S/c10-7-3-5(11)1-2-6(7)8-14-15-4-12-13-9(15)16-8/h1-4H,11H2
InChIKeyJNTNEMFXWWGHJA-UHFFFAOYSA-N
XLogP1.57
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 82481344
4-methyl-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 82474811
6-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2992238
4-(6-bromo-1,3-benzothiazol-2-yl)-3-fluoroaniline
CID 107795255
3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-fluoroaniline
CID 114355741
4-fluoro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 114355224
6-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2989995
4-(2-aminophenyl)-3-fluoroaniline
CID 68788831
3-fluoro-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 114002272
[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methanol
CID 50850420
3-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline
CID 107795244
3-fluoro-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 136751648

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The IUPAC name of 3-fluoro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (CID 107795259) is 3-fluoro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.
What is the SMILES notation for 3-fluoro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The canonical SMILES for 3-fluoro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is Nc1ccc(-c2nn3cnnc3s2)c(F)c1.
What is the InChIKey of 3-fluoro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The InChIKey is JNTNEMFXWWGHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN5S/c10-7-3-5(11)1-2-6(7)8-14-15-4-12-13-9(15)16-8/h1-4H,11H2.
What are the key properties of 3-fluoro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
3-fluoro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline has a molecular weight of 235.25 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is sourced from PubChem (CID 107795259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).