5-(propan-2-yloxymethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole

C13H13F3N2O2S — CID 152954208

IUPAC5-(propan-2-yloxymethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole
SMILESCC(C)OCc1nc(-c2ccc(OC(F)(F)F)cc2)ns1
InChIInChI=1S/C13H13F3N2O2S/c1-8(2)19-7-11-17-12(18-21-11)9-3-5-10(6-4-9)20-13(14,15)16/h3-6,8H,7H2,1-2H3
InChIKeyUPHJFBIIGBTQHT-UHFFFAOYSA-N
MW318.32 g/mol
LogP4.03
Rot. Bonds5

About 5-(propan-2-yloxymethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole

5-(propan-2-yloxymethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole (PubChem CID 152954208) has the molecular formula C13H13F3N2O2S and a molecular weight of 318.32 g/mol. Its IUPAC name is 5-(propan-2-yloxymethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(propan-2-yloxymethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole
PubChem CID152954208
Molecular FormulaC13H13F3N2O2S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC Name5-(propan-2-yloxymethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole
SMILESCC(C)OCc1nc(-c2ccc(OC(F)(F)F)cc2)ns1
InChIInChI=1S/C13H13F3N2O2S/c1-8(2)19-7-11-17-12(18-21-11)9-3-5-10(6-4-9)20-13(14,15)16/h3-6,8H,7H2,1-2H3
InChIKeyUPHJFBIIGBTQHT-UHFFFAOYSA-N
XLogP4.03
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(propan-2-yloxymethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole?
The IUPAC name of 5-(propan-2-yloxymethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole (CID 152954208) is 5-(propan-2-yloxymethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-(propan-2-yloxymethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-(propan-2-yloxymethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole is CC(C)OCc1nc(-c2ccc(OC(F)(F)F)cc2)ns1.
What is the InChIKey of 5-(propan-2-yloxymethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole?
The InChIKey is UPHJFBIIGBTQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2S/c1-8(2)19-7-11-17-12(18-21-11)9-3-5-10(6-4-9)20-13(14,15)16/h3-6,8H,7H2,1-2H3.
What are the key properties of 5-(propan-2-yloxymethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole?
5-(propan-2-yloxymethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole has a molecular weight of 318.32 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propan-2-yloxymethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole is sourced from PubChem (CID 152954208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).