[1-[3-(1λ3-iodetan-1-yl)-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol

C11H11F3IN3OS — CID 163913216

IUPAC[1-[3-(1λ3-iodetan-1-yl)-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol
SMILESOCc1cn(-c2sc(C(F)(F)F)cc2I2CCC2)nn1
InChIInChI=1S/C11H11F3IN3OS/c12-11(13,14)9-4-8(15-2-1-3-15)10(20-9)18-5-7(6-19)16-17-18/h4-5,19H,1-3,6H2
InChIKeyQTZOYRWSMOJSHX-UHFFFAOYSA-N
MW417.19 g/mol
LogP2.92
Rot. Bonds3

About [1-[3-(1λ3-iodetan-1-yl)-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol

[1-[3-(1λ3-iodetan-1-yl)-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol (PubChem CID 163913216) has the molecular formula C11H11F3IN3OS and a molecular weight of 417.19 g/mol. Its IUPAC name is [1-[3-(1λ3-iodetan-1-yl)-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[3-(1λ3-iodetan-1-yl)-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol
PubChem CID163913216
Molecular FormulaC11H11F3IN3OS
Molecular Weight417.19 g/mol
Exact Mass416.96
IUPAC Name[1-[3-(1λ3-iodetan-1-yl)-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol
SMILESOCc1cn(-c2sc(C(F)(F)F)cc2I2CCC2)nn1
InChIInChI=1S/C11H11F3IN3OS/c12-11(13,14)9-4-8(15-2-1-3-15)10(20-9)18-5-7(6-19)16-17-18/h4-5,19H,1-3,6H2
InChIKeyQTZOYRWSMOJSHX-UHFFFAOYSA-N
XLogP2.92
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.19
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-[3-(1λ3-iodetan-1-yl)-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol 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 [1-[3-(1λ3-iodetan-1-yl)-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol?
The IUPAC name of [1-[3-(1λ3-iodetan-1-yl)-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol (CID 163913216) is [1-[3-(1λ3-iodetan-1-yl)-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol.
What is the SMILES notation for [1-[3-(1λ3-iodetan-1-yl)-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol?
The canonical SMILES for [1-[3-(1λ3-iodetan-1-yl)-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol is OCc1cn(-c2sc(C(F)(F)F)cc2I2CCC2)nn1.
What is the InChIKey of [1-[3-(1λ3-iodetan-1-yl)-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol?
The InChIKey is QTZOYRWSMOJSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3IN3OS/c12-11(13,14)9-4-8(15-2-1-3-15)10(20-9)18-5-7(6-19)16-17-18/h4-5,19H,1-3,6H2.
What are the key properties of [1-[3-(1λ3-iodetan-1-yl)-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol?
[1-[3-(1λ3-iodetan-1-yl)-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol has a molecular weight of 417.19 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(1λ3-iodetan-1-yl)-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol is sourced from PubChem (CID 163913216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).