2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline

C12H14FN3OS — CID 65274126

IUPAC2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline
SMILESCC(C)(C)c1nsc(Oc2cc(F)ccc2N)n1
InChIInChI=1S/C12H14FN3OS/c1-12(2,3)10-15-11(18-16-10)17-9-6-7(13)4-5-8(9)14/h4-6H,14H2,1-3H3
InChIKeyNLGSJUNYYALRBR-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.35
Rot. Bonds2

About 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline

2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline (PubChem CID 65274126) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline.

Molecular Properties

Compound Name2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline
PubChem CID65274126
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline
SMILESCC(C)(C)c1nsc(Oc2cc(F)ccc2N)n1
InChIInChI=1S/C12H14FN3OS/c1-12(2,3)10-15-11(18-16-10)17-9-6-7(13)4-5-8(9)14/h4-6H,14H2,1-3H3
InChIKeyNLGSJUNYYALRBR-UHFFFAOYSA-N
XLogP3.35
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline 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-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline?
The IUPAC name of 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline (CID 65274126) is 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline.
What is the SMILES notation for 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline?
The canonical SMILES for 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline is CC(C)(C)c1nsc(Oc2cc(F)ccc2N)n1.
What is the InChIKey of 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline?
The InChIKey is NLGSJUNYYALRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-12(2,3)10-15-11(18-16-10)17-9-6-7(13)4-5-8(9)14/h4-6H,14H2,1-3H3.
What are the key properties of 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline?
2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline has a molecular weight of 267.33 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline is sourced from PubChem (CID 65274126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).