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

C12H10F3N5S — CID 107273682

IUPAC2-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]aniline
SMILESNc1ccccc1CCc1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C12H10F3N5S/c13-12(14,15)10-17-18-11-20(10)19-9(21-11)6-5-7-3-1-2-4-8(7)16/h1-4H,5-6,16H2
InChIKeyOQPWEBCFYQOEFG-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.57
Rot. Bonds3

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

2-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]aniline (PubChem CID 107273682) has the molecular formula C12H10F3N5S and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]aniline.

Molecular Properties

Compound Name2-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]aniline
PubChem CID107273682
Molecular FormulaC12H10F3N5S
Molecular Weight313.31 g/mol
Exact Mass313.06
IUPAC Name2-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]aniline
SMILESNc1ccccc1CCc1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C12H10F3N5S/c13-12(14,15)10-17-18-11-20(10)19-9(21-11)6-5-7-3-1-2-4-8(7)16/h1-4H,5-6,16H2
InChIKeyOQPWEBCFYQOEFG-UHFFFAOYSA-N
XLogP2.57
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]aniline?
The IUPAC name of 2-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]aniline (CID 107273682) is 2-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]aniline.
What is the SMILES notation for 2-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]aniline?
The canonical SMILES for 2-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]aniline is Nc1ccccc1CCc1nn2c(C(F)(F)F)nnc2s1.
What is the InChIKey of 2-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]aniline?
The InChIKey is OQPWEBCFYQOEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5S/c13-12(14,15)10-17-18-11-20(10)19-9(21-11)6-5-7-3-1-2-4-8(7)16/h1-4H,5-6,16H2.
What are the key properties of 2-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]aniline?
2-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]aniline has a molecular weight of 313.31 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]aniline is sourced from PubChem (CID 107273682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).