3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-fluoroaniline

C13H12FN5S — CID 114355741

IUPAC3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-fluoroaniline
SMILESNc1ccc(F)c(-c2nn3c(C4CCC4)nnc3s2)c1
InChIInChI=1S/C13H12FN5S/c14-10-5-4-8(15)6-9(10)12-18-19-11(7-2-1-3-7)16-17-13(19)20-12/h4-7H,1-3,15H2
InChIKeyQQBQPJGDHFNALS-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.84
Rot. Bonds2

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

3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-fluoroaniline (PubChem CID 114355741) has the molecular formula C13H12FN5S and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-fluoroaniline.

Molecular Properties

Compound Name3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-fluoroaniline
PubChem CID114355741
Molecular FormulaC13H12FN5S
Molecular Weight289.34 g/mol
Exact Mass289.08
IUPAC Name3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-fluoroaniline
SMILESNc1ccc(F)c(-c2nn3c(C4CCC4)nnc3s2)c1
InChIInChI=1S/C13H12FN5S/c14-10-5-4-8(15)6-9(10)12-18-19-11(7-2-1-3-7)16-17-13(19)20-12/h4-7H,1-3,15H2
InChIKeyQQBQPJGDHFNALS-UHFFFAOYSA-N
XLogP2.84
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.84
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

4-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylaniline
CID 114355453
2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline
CID 114355547
2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline
CID 114354376
4-fluoro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 114355224
5-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzene-1,3-diamine
CID 107811571
2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-6-methylaniline
CID 114355578
3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4,5-dimethylaniline
CID 114354248
5-chloro-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136991501
2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-methylaniline
CID 114355733
2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-fluoroaniline
CID 114354329
4-chloro-3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 106502405
3-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pyrazin-2-amine
CID 114355525

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-fluoroaniline?
The IUPAC name of 3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-fluoroaniline (CID 114355741) is 3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-fluoroaniline.
What is the SMILES notation for 3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-fluoroaniline?
The canonical SMILES for 3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-fluoroaniline is Nc1ccc(F)c(-c2nn3c(C4CCC4)nnc3s2)c1.
What is the InChIKey of 3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-fluoroaniline?
The InChIKey is QQBQPJGDHFNALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5S/c14-10-5-4-8(15)6-9(10)12-18-19-11(7-2-1-3-7)16-17-13(19)20-12/h4-7H,1-3,15H2.
What are the key properties of 3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-fluoroaniline?
3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-fluoroaniline has a molecular weight of 289.34 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-fluoroaniline is sourced from PubChem (CID 114355741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).