2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-benzothiazol-6-amine

C11H7F3N4S — CID 63231225

IUPAC2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(-n3ccc(C(F)(F)F)n3)sc2c1
InChIInChI=1S/C11H7F3N4S/c12-11(13,14)9-3-4-18(17-9)10-16-7-2-1-6(15)5-8(7)19-10/h1-5H,15H2
InChIKeyZKNFADAHNVDPIE-UHFFFAOYSA-N
MW284.27 g/mol
LogP3.08
Rot. Bonds1

About 2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-benzothiazol-6-amine

2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-benzothiazol-6-amine (PubChem CID 63231225) has the molecular formula C11H7F3N4S and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-benzothiazol-6-amine
PubChem CID63231225
Molecular FormulaC11H7F3N4S
Molecular Weight284.27 g/mol
Exact Mass284.03
IUPAC Name2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(-n3ccc(C(F)(F)F)n3)sc2c1
InChIInChI=1S/C11H7F3N4S/c12-11(13,14)9-3-4-18(17-9)10-16-7-2-1-6(15)5-8(7)19-10/h1-5H,15H2
InChIKeyZKNFADAHNVDPIE-UHFFFAOYSA-N
XLogP3.08
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-benzothiazol-6-amine 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-(trifluoromethyl)pyrazol-1-yl]-1,3-benzothiazol-6-amine?
The IUPAC name of 2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-benzothiazol-6-amine (CID 63231225) is 2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-benzothiazol-6-amine is Nc1ccc2nc(-n3ccc(C(F)(F)F)n3)sc2c1.
What is the InChIKey of 2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-benzothiazol-6-amine?
The InChIKey is ZKNFADAHNVDPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N4S/c12-11(13,14)9-3-4-18(17-9)10-16-7-2-1-6(15)5-8(7)19-10/h1-5H,15H2.
What are the key properties of 2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-benzothiazol-6-amine?
2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-benzothiazol-6-amine has a molecular weight of 284.27 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 63231225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).