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

C11H8F3N5OS — CID 114352963

IUPAC4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methylamino]phenol
SMILESOc1ccc(NCc2nn3c(C(F)(F)F)nnc3s2)cc1
InChIInChI=1S/C11H8F3N5OS/c12-11(13,14)9-16-17-10-19(9)18-8(21-10)5-15-6-1-3-7(20)4-2-6/h1-4,15,20H,5H2
InChIKeyCQSUWEFSOLIIJC-UHFFFAOYSA-N
MW315.28 g/mol
LogP2.52
Rot. Bonds3

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

4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methylamino]phenol (PubChem CID 114352963) has the molecular formula C11H8F3N5OS and a molecular weight of 315.28 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methylamino]phenol.

Molecular Properties

Compound Name4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methylamino]phenol
PubChem CID114352963
Molecular FormulaC11H8F3N5OS
Molecular Weight315.28 g/mol
Exact Mass315.04
IUPAC Name4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methylamino]phenol
SMILESOc1ccc(NCc2nn3c(C(F)(F)F)nnc3s2)cc1
InChIInChI=1S/C11H8F3N5OS/c12-11(13,14)9-16-17-10-19(9)18-8(21-10)5-15-6-1-3-7(20)4-2-6/h1-4,15,20H,5H2
InChIKeyCQSUWEFSOLIIJC-UHFFFAOYSA-N
XLogP2.52
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methylamino]phenol with MolForge

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

Launch Full Analysis

Related Compounds

2-chloro-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzamide
CID 110401971
1-phenyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]methanesulfonamide
CID 110402020
N-[(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine
CID 114353532
4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,3-diol
CID 136903903
N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclobutanecarboxamide
CID 110401999
2,4-dimethyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide
CID 110402011
N-[(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-chloroaniline
CID 114353537
3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385100
3-fluoro-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 136751648
4-fluoro-3-methyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide
CID 110402014
1,1-dimethyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]urea
CID 110401897
N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline
CID 114354692

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]methylamino]phenol?
The IUPAC name of 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methylamino]phenol (CID 114352963) is 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methylamino]phenol.
What is the SMILES notation for 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methylamino]phenol?
The canonical SMILES for 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methylamino]phenol is Oc1ccc(NCc2nn3c(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]methylamino]phenol?
The InChIKey is CQSUWEFSOLIIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N5OS/c12-11(13,14)9-16-17-10-19(9)18-8(21-10)5-15-6-1-3-7(20)4-2-6/h1-4,15,20H,5H2.
What are the key properties of 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methylamino]phenol?
4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methylamino]phenol has a molecular weight of 315.28 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 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]methylamino]phenol is sourced from PubChem (CID 114352963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).