5-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-propan-2-yl-1,2,4-thiadiazole

C12H10BrF3N2O2S — CID 102714057

IUPAC5-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-propan-2-yl-1,2,4-thiadiazole
SMILESCC(C)c1nsc(Oc2ccc(OC(F)(F)F)c(Br)c2)n1
InChIInChI=1S/C12H10BrF3N2O2S/c1-6(2)10-17-11(21-18-10)19-7-3-4-9(8(13)5-7)20-12(14,15)16/h3-6H,1-2H3
InChIKeyMGZKMGDZOAWHLX-UHFFFAOYSA-N
MW383.19 g/mol
LogP5.11
Rot. Bonds4

About 5-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-propan-2-yl-1,2,4-thiadiazole

5-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-propan-2-yl-1,2,4-thiadiazole (PubChem CID 102714057) has the molecular formula C12H10BrF3N2O2S and a molecular weight of 383.19 g/mol. Its IUPAC name is 5-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-propan-2-yl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-propan-2-yl-1,2,4-thiadiazole
PubChem CID102714057
Molecular FormulaC12H10BrF3N2O2S
Molecular Weight383.19 g/mol
Exact Mass381.96
IUPAC Name5-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-propan-2-yl-1,2,4-thiadiazole
SMILESCC(C)c1nsc(Oc2ccc(OC(F)(F)F)c(Br)c2)n1
InChIInChI=1S/C12H10BrF3N2O2S/c1-6(2)10-17-11(21-18-10)19-7-3-4-9(8(13)5-7)20-12(14,15)16/h3-6H,1-2H3
InChIKeyMGZKMGDZOAWHLX-UHFFFAOYSA-N
XLogP5.11
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.19
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-cyclopropyl-1,2,4-thiadiazole
CID 102714068
N-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]aniline
CID 65274873
5-(1H-indazol-6-yloxy)-3-propan-2-yl-1,2,4-thiadiazole
CID 133428917
2-[3-bromo-4-(trifluoromethoxy)phenoxy]-6-chloropyridine
CID 102714502
5-(1-bromonaphthalen-2-yl)oxy-3-propan-2-yl-1,2,4-thiadiazole
CID 65272573
2-[3-bromo-4-(trifluoromethoxy)phenoxy]-5-methylaniline
CID 102713939
4-[3-bromo-4-(trifluoromethoxy)phenoxy]-N-methylpyridin-2-amine
CID 102715111
2-[3-bromo-4-(trifluoromethoxy)phenoxy]-6-chloropyridin-3-amine
CID 102713947
[2-[3-bromo-4-(trifluoromethoxy)phenoxy]-1,3-oxazol-4-yl]methanamine
CID 102714960
3-[3-bromo-4-(trifluoromethoxy)phenoxy]-6-chloropyridazine
CID 102714042
5-(3-bromo-4-fluorophenoxy)-3-tert-butyl-1,2,4-thiadiazole
CID 83231630
(3S)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 103548218

Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-propan-2-yl-1,2,4-thiadiazole?
The IUPAC name of 5-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-propan-2-yl-1,2,4-thiadiazole (CID 102714057) is 5-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-propan-2-yl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-propan-2-yl-1,2,4-thiadiazole?
The canonical SMILES for 5-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-propan-2-yl-1,2,4-thiadiazole is CC(C)c1nsc(Oc2ccc(OC(F)(F)F)c(Br)c2)n1.
What is the InChIKey of 5-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-propan-2-yl-1,2,4-thiadiazole?
The InChIKey is MGZKMGDZOAWHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2O2S/c1-6(2)10-17-11(21-18-10)19-7-3-4-9(8(13)5-7)20-12(14,15)16/h3-6H,1-2H3.
What are the key properties of 5-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-propan-2-yl-1,2,4-thiadiazole?
5-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-propan-2-yl-1,2,4-thiadiazole has a molecular weight of 383.19 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-propan-2-yl-1,2,4-thiadiazole is sourced from PubChem (CID 102714057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).