1,1,1-trifluoro-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-2-ol

C12H9F3N4OS — CID 114356323

IUPAC1,1,1-trifluoro-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-2-ol
SMILESOC(Cc1nn2c(-c3ccccc3)nnc2s1)C(F)(F)F
InChIInChI=1S/C12H9F3N4OS/c13-12(14,15)8(20)6-9-18-19-10(16-17-11(19)21-9)7-4-2-1-3-5-7/h1-5,8,20H,6H2
InChIKeyXBXUPPBMFVTJFN-UHFFFAOYSA-N
MW314.29 g/mol
LogP2.32
Rot. Bonds3

About 1,1,1-trifluoro-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-2-ol

1,1,1-trifluoro-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-2-ol (PubChem CID 114356323) has the molecular formula C12H9F3N4OS and a molecular weight of 314.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-2-ol
PubChem CID114356323
Molecular FormulaC12H9F3N4OS
Molecular Weight314.29 g/mol
Exact Mass314.04
IUPAC Name1,1,1-trifluoro-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-2-ol
SMILESOC(Cc1nn2c(-c3ccccc3)nnc2s1)C(F)(F)F
InChIInChI=1S/C12H9F3N4OS/c13-12(14,15)8(20)6-9-18-19-10(16-17-11(19)21-9)7-4-2-1-3-5-7/h1-5,8,20H,6H2
InChIKeyXBXUPPBMFVTJFN-UHFFFAOYSA-N
XLogP2.32
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-2-ol (CID 114356323) is 1,1,1-trifluoro-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-2-ol is OC(Cc1nn2c(-c3ccccc3)nnc2s1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-2-ol?
The InChIKey is XBXUPPBMFVTJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4OS/c13-12(14,15)8(20)6-9-18-19-10(16-17-11(19)21-9)7-4-2-1-3-5-7/h1-5,8,20H,6H2.
What are the key properties of 1,1,1-trifluoro-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-2-ol?
1,1,1-trifluoro-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-2-ol has a molecular weight of 314.29 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-2-ol is sourced from PubChem (CID 114356323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).