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

C11H8F3N5S — CID 95909417

IUPAC4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline
SMILESNc1ccc(Cc2nn3c(C(F)(F)F)nnc3s2)cc1
InChIInChI=1S/C11H8F3N5S/c12-11(13,14)9-16-17-10-19(9)18-8(20-10)5-6-1-3-7(15)4-2-6/h1-4H,5,15H2
InChIKeyCWXOMJOPCJZFCO-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.38
Rot. Bonds2

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

4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline (PubChem CID 95909417) has the molecular formula C11H8F3N5S and a molecular weight of 299.28 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline
PubChem CID95909417
Molecular FormulaC11H8F3N5S
Molecular Weight299.28 g/mol
Exact Mass299.05
IUPAC Name4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline
SMILESNc1ccc(Cc2nn3c(C(F)(F)F)nnc3s2)cc1
InChIInChI=1S/C11H8F3N5S/c12-11(13,14)9-16-17-10-19(9)18-8(20-10)5-6-1-3-7(15)4-2-6/h1-4H,5,15H2
InChIKeyCWXOMJOPCJZFCO-UHFFFAOYSA-N
XLogP2.38
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline?
The IUPAC name of 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline (CID 95909417) is 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline.
What is the SMILES notation for 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline?
The canonical SMILES for 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline is Nc1ccc(Cc2nn3c(C(F)(F)F)nnc3s2)cc1.
What is the InChIKey of 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline?
The InChIKey is CWXOMJOPCJZFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N5S/c12-11(13,14)9-16-17-10-19(9)18-8(20-10)5-6-1-3-7(15)4-2-6/h1-4H,5,15H2.
What are the key properties of 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline?
4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline has a molecular weight of 299.28 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline is sourced from PubChem (CID 95909417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).