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

C11H8F3N5OS — CID 114352946

IUPAC2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methoxy]aniline
SMILESNc1ccccc1OCc1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C11H8F3N5OS/c12-11(13,14)9-16-17-10-19(9)18-8(21-10)5-20-7-4-2-1-3-6(7)15/h1-4H,5,15H2
InChIKeyPUDBOFHTECAVJY-UHFFFAOYSA-N
MW315.28 g/mol
LogP2.37
Rot. Bonds3

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

2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methoxy]aniline (PubChem CID 114352946) has the molecular formula C11H8F3N5OS and a molecular weight of 315.28 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methoxy]aniline.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methoxy]aniline
PubChem CID114352946
Molecular FormulaC11H8F3N5OS
Molecular Weight315.28 g/mol
Exact Mass315.04
IUPAC Name2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methoxy]aniline
SMILESNc1ccccc1OCc1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C11H8F3N5OS/c12-11(13,14)9-16-17-10-19(9)18-8(21-10)5-20-7-4-2-1-3-6(7)15/h1-4H,5,15H2
InChIKeyPUDBOFHTECAVJY-UHFFFAOYSA-N
XLogP2.37
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methoxy]aniline?
The IUPAC name of 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methoxy]aniline (CID 114352946) is 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methoxy]aniline.
What is the SMILES notation for 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methoxy]aniline?
The canonical SMILES for 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methoxy]aniline is Nc1ccccc1OCc1nn2c(C(F)(F)F)nnc2s1.
What is the InChIKey of 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methoxy]aniline?
The InChIKey is PUDBOFHTECAVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N5OS/c12-11(13,14)9-16-17-10-19(9)18-8(21-10)5-20-7-4-2-1-3-6(7)15/h1-4H,5,15H2.
What are the key properties of 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methoxy]aniline?
2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methoxy]aniline has a molecular weight of 315.28 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methoxy]aniline is sourced from PubChem (CID 114352946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).