5-(3-bromo-4-fluorophenoxy)-3-tert-butyl-1,2,4-thiadiazole

C12H12BrFN2OS — CID 83231630

IUPAC5-(3-bromo-4-fluorophenoxy)-3-tert-butyl-1,2,4-thiadiazole
SMILESCC(C)(C)c1nsc(Oc2ccc(F)c(Br)c2)n1
InChIInChI=1S/C12H12BrFN2OS/c1-12(2,3)10-15-11(18-16-10)17-7-4-5-9(14)8(13)6-7/h4-6H,1-3H3
InChIKeyUKYAKEQXXXAGEC-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.53
Rot. Bonds2

About 5-(3-bromo-4-fluorophenoxy)-3-tert-butyl-1,2,4-thiadiazole

5-(3-bromo-4-fluorophenoxy)-3-tert-butyl-1,2,4-thiadiazole (PubChem CID 83231630) has the molecular formula C12H12BrFN2OS and a molecular weight of 331.21 g/mol. Its IUPAC name is 5-(3-bromo-4-fluorophenoxy)-3-tert-butyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(3-bromo-4-fluorophenoxy)-3-tert-butyl-1,2,4-thiadiazole
PubChem CID83231630
Molecular FormulaC12H12BrFN2OS
Molecular Weight331.21 g/mol
Exact Mass329.98
IUPAC Name5-(3-bromo-4-fluorophenoxy)-3-tert-butyl-1,2,4-thiadiazole
SMILESCC(C)(C)c1nsc(Oc2ccc(F)c(Br)c2)n1
InChIInChI=1S/C12H12BrFN2OS/c1-12(2,3)10-15-11(18-16-10)17-7-4-5-9(14)8(13)6-7/h4-6H,1-3H3
InChIKeyUKYAKEQXXXAGEC-UHFFFAOYSA-N
XLogP4.53
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(3-bromo-4-fluorophenoxy)-3-tert-butyl-1,2,4-thiadiazole 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

5-bromo-2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline
CID 103483732
5-(3-bromo-4-fluorophenoxy)-1,2,4-thiadiazole
CID 83234277
2-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]ethanol
CID 104952806
4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2,5-difluoroaniline
CID 65274424
3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]naphthalen-2-ol
CID 65274814
3-tert-butyl-5-[(2-fluoro-3-pyridinyl)oxy]-1,2,4-thiadiazole
CID 133494378
2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid
CID 107016611
5-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-propan-2-yl-1,2,4-thiadiazole
CID 102714057
4-(3-bromo-4-fluorophenoxy)-2-chloro-5-methylpyridine
CID 83269248
2-bromo-1-fluoro-4-phenoxybenzene
CID 71774083
4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxybenzoic acid
CID 65275348
3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-chloroaniline
CID 65273738

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-fluorophenoxy)-3-tert-butyl-1,2,4-thiadiazole?
The IUPAC name of 5-(3-bromo-4-fluorophenoxy)-3-tert-butyl-1,2,4-thiadiazole (CID 83231630) is 5-(3-bromo-4-fluorophenoxy)-3-tert-butyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(3-bromo-4-fluorophenoxy)-3-tert-butyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(3-bromo-4-fluorophenoxy)-3-tert-butyl-1,2,4-thiadiazole is CC(C)(C)c1nsc(Oc2ccc(F)c(Br)c2)n1.
What is the InChIKey of 5-(3-bromo-4-fluorophenoxy)-3-tert-butyl-1,2,4-thiadiazole?
The InChIKey is UKYAKEQXXXAGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2OS/c1-12(2,3)10-15-11(18-16-10)17-7-4-5-9(14)8(13)6-7/h4-6H,1-3H3.
What are the key properties of 5-(3-bromo-4-fluorophenoxy)-3-tert-butyl-1,2,4-thiadiazole?
5-(3-bromo-4-fluorophenoxy)-3-tert-butyl-1,2,4-thiadiazole has a molecular weight of 331.21 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-fluorophenoxy)-3-tert-butyl-1,2,4-thiadiazole is sourced from PubChem (CID 83231630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).