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

C12H10FN5S — CID 114354329

IUPAC2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-fluoroaniline
SMILESNc1cccc(F)c1-c1nn2c(C3CC3)nnc2s1
InChIInChI=1S/C12H10FN5S/c13-7-2-1-3-8(14)9(7)11-17-18-10(6-4-5-6)15-16-12(18)19-11/h1-3,6H,4-5,14H2
InChIKeyTZQORSGSRPFEJM-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)-3-fluoroaniline

2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-fluoroaniline (PubChem CID 114354329) 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)-3-fluoroaniline.

Molecular Properties

Compound Name2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-fluoroaniline
PubChem CID114354329
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)-3-fluoroaniline
SMILESNc1cccc(F)c1-c1nn2c(C3CC3)nnc2s1
InChIInChI=1S/C12H10FN5S/c13-7-2-1-3-8(14)9(7)11-17-18-10(6-4-5-6)15-16-12(18)19-11/h1-3,6H,4-5,14H2
InChIKeyTZQORSGSRPFEJM-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-3-fluoroaniline?
The IUPAC name of 2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-fluoroaniline (CID 114354329) is 2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-fluoroaniline.
What is the SMILES notation for 2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-fluoroaniline?
The canonical SMILES for 2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-fluoroaniline is Nc1cccc(F)c1-c1nn2c(C3CC3)nnc2s1.
What is the InChIKey of 2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-fluoroaniline?
The InChIKey is TZQORSGSRPFEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN5S/c13-7-2-1-3-8(14)9(7)11-17-18-10(6-4-5-6)15-16-12(18)19-11/h1-3,6H,4-5,14H2.
What are the key properties of 2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-fluoroaniline?
2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-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)-3-fluoroaniline is sourced from PubChem (CID 114354329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).