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

C12H10FN5S — CID 114354376

IUPAC2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline
SMILESNc1cc(F)ccc1-c1nn2c(C3CC3)nnc2s1
InChIInChI=1S/C12H10FN5S/c13-7-3-4-8(9(14)5-7)11-17-18-10(6-1-2-6)15-16-12(18)19-11/h3-6H,1-2,14H2
InChIKeyNVIXTGXAZZOIDK-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.45
Rot. Bonds2

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

2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline (PubChem CID 114354376) has the molecular formula C12H10FN5S and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline.

Molecular Properties

Compound Name2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline
PubChem CID114354376
Molecular FormulaC12H10FN5S
Molecular Weight275.31 g/mol
Exact Mass275.06
IUPAC Name2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline
SMILESNc1cc(F)ccc1-c1nn2c(C3CC3)nnc2s1
InChIInChI=1S/C12H10FN5S/c13-7-3-4-8(9(14)5-7)11-17-18-10(6-1-2-6)15-16-12(18)19-11/h3-6H,1-2,14H2
InChIKeyNVIXTGXAZZOIDK-UHFFFAOYSA-N
XLogP2.45
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.45
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-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline
CID 114355547
3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-fluoroaniline
CID 114355741
4-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylaniline
CID 114355453
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
4-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1-methylpyrazol-5-amine
CID 114354411
2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-fluoroaniline
CID 114354329
2,4-dibromo-6-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 114354445
2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-6-methylaniline
CID 114355578
4-bromo-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136991491
2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-methylaniline
CID 114355483
2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-methylaniline
CID 114355733

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline?
The IUPAC name of 2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline (CID 114354376) is 2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline.
What is the SMILES notation for 2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline?
The canonical SMILES for 2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline is Nc1cc(F)ccc1-c1nn2c(C3CC3)nnc2s1.
What is the InChIKey of 2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline?
The InChIKey is NVIXTGXAZZOIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN5S/c13-7-3-4-8(9(14)5-7)11-17-18-10(6-1-2-6)15-16-12(18)19-11/h3-6H,1-2,14H2.
What are the key properties of 2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline?
2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline has a molecular weight of 275.31 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline is sourced from PubChem (CID 114354376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).