1-(1,2,5-thiadiazol-3-yloxy)-3-[4-(trifluoromethyl)anilino]propan-2-ol

C12H12F3N3O2S — CID 60896376

IUPAC1-(1,2,5-thiadiazol-3-yloxy)-3-[4-(trifluoromethyl)anilino]propan-2-ol
SMILESOC(CNc1ccc(C(F)(F)F)cc1)COc1cnsn1
InChIInChI=1S/C12H12F3N3O2S/c13-12(14,15)8-1-3-9(4-2-8)16-5-10(19)7-20-11-6-17-21-18-11/h1-4,6,10,16,19H,5,7H2
InChIKeyDQVBIRCWGVDRGR-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.41
Rot. Bonds6

About 1-(1,2,5-thiadiazol-3-yloxy)-3-[4-(trifluoromethyl)anilino]propan-2-ol

1-(1,2,5-thiadiazol-3-yloxy)-3-[4-(trifluoromethyl)anilino]propan-2-ol (PubChem CID 60896376) has the molecular formula C12H12F3N3O2S and a molecular weight of 319.31 g/mol. Its IUPAC name is 1-(1,2,5-thiadiazol-3-yloxy)-3-[4-(trifluoromethyl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-(1,2,5-thiadiazol-3-yloxy)-3-[4-(trifluoromethyl)anilino]propan-2-ol
PubChem CID60896376
Molecular FormulaC12H12F3N3O2S
Molecular Weight319.31 g/mol
Exact Mass319.06
IUPAC Name1-(1,2,5-thiadiazol-3-yloxy)-3-[4-(trifluoromethyl)anilino]propan-2-ol
SMILESOC(CNc1ccc(C(F)(F)F)cc1)COc1cnsn1
InChIInChI=1S/C12H12F3N3O2S/c13-12(14,15)8-1-3-9(4-2-8)16-5-10(19)7-20-11-6-17-21-18-11/h1-4,6,10,16,19H,5,7H2
InChIKeyDQVBIRCWGVDRGR-UHFFFAOYSA-N
XLogP2.41
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,5-thiadiazol-3-yloxy)-3-[4-(trifluoromethyl)anilino]propan-2-ol?
The IUPAC name of 1-(1,2,5-thiadiazol-3-yloxy)-3-[4-(trifluoromethyl)anilino]propan-2-ol (CID 60896376) is 1-(1,2,5-thiadiazol-3-yloxy)-3-[4-(trifluoromethyl)anilino]propan-2-ol.
What is the SMILES notation for 1-(1,2,5-thiadiazol-3-yloxy)-3-[4-(trifluoromethyl)anilino]propan-2-ol?
The canonical SMILES for 1-(1,2,5-thiadiazol-3-yloxy)-3-[4-(trifluoromethyl)anilino]propan-2-ol is OC(CNc1ccc(C(F)(F)F)cc1)COc1cnsn1.
What is the InChIKey of 1-(1,2,5-thiadiazol-3-yloxy)-3-[4-(trifluoromethyl)anilino]propan-2-ol?
The InChIKey is DQVBIRCWGVDRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2S/c13-12(14,15)8-1-3-9(4-2-8)16-5-10(19)7-20-11-6-17-21-18-11/h1-4,6,10,16,19H,5,7H2.
What are the key properties of 1-(1,2,5-thiadiazol-3-yloxy)-3-[4-(trifluoromethyl)anilino]propan-2-ol?
1-(1,2,5-thiadiazol-3-yloxy)-3-[4-(trifluoromethyl)anilino]propan-2-ol has a molecular weight of 319.31 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,5-thiadiazol-3-yloxy)-3-[4-(trifluoromethyl)anilino]propan-2-ol is sourced from PubChem (CID 60896376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).