2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline

C14H14FN5S — CID 114355547

IUPAC2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline
SMILESNc1cc(F)ccc1-c1nn2c(C3CCCC3)nnc2s1
InChIInChI=1S/C14H14FN5S/c15-9-5-6-10(11(16)7-9)13-19-20-12(8-3-1-2-4-8)17-18-14(20)21-13/h5-8H,1-4,16H2
InChIKeyQJJBLPGLIBKCHZ-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.23
Rot. Bonds2

About 2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline

2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline (PubChem CID 114355547) has the molecular formula C14H14FN5S and a molecular weight of 303.37 g/mol. Its IUPAC name is 2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline.

Molecular Properties

Compound Name2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline
PubChem CID114355547
Molecular FormulaC14H14FN5S
Molecular Weight303.37 g/mol
Exact Mass303.10
IUPAC Name2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline
SMILESNc1cc(F)ccc1-c1nn2c(C3CCCC3)nnc2s1
InChIInChI=1S/C14H14FN5S/c15-9-5-6-10(11(16)7-9)13-19-20-12(8-3-1-2-4-8)17-18-14(20)21-13/h5-8H,1-4,16H2
InChIKeyQJJBLPGLIBKCHZ-UHFFFAOYSA-N
XLogP3.23
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.23
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

2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline
CID 114354376
4-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylaniline
CID 114355453
3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-fluoroaniline
CID 114355741
2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-6-methylaniline
CID 114355578
2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-methylaniline
CID 114355483
5-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzene-1,3-diamine
CID 107811571
2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-methylaniline
CID 114355733
3-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pyrazin-2-amine
CID 114355525
3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4,5-dimethylaniline
CID 114354248
2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylaniline
CID 114355737
5-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pyridin-2-amine
CID 114355802
5-chloro-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136991501

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline?
The IUPAC name of 2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline (CID 114355547) is 2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline.
What is the SMILES notation for 2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline?
The canonical SMILES for 2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline is Nc1cc(F)ccc1-c1nn2c(C3CCCC3)nnc2s1.
What is the InChIKey of 2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline?
The InChIKey is QJJBLPGLIBKCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5S/c15-9-5-6-10(11(16)7-9)13-19-20-12(8-3-1-2-4-8)17-18-14(20)21-13/h5-8H,1-4,16H2.
What are the key properties of 2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline?
2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline has a molecular weight of 303.37 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline is sourced from PubChem (CID 114355547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).