1-(1,3-benzodioxol-5-yl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole

C12H10F3N3O2 — CID 72922355

IUPAC1-(1,3-benzodioxol-5-yl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESFC(F)(F)CCc1ncnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C12H10F3N3O2/c13-12(14,15)4-3-11-16-6-17-18(11)8-1-2-9-10(5-8)20-7-19-9/h1-2,5-6H,3-4,7H2
InChIKeyPTQFVTYLPHHGST-UHFFFAOYSA-N
MW285.23 g/mol
LogP2.49
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole

1-(1,3-benzodioxol-5-yl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole (PubChem CID 72922355) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
PubChem CID72922355
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESFC(F)(F)CCc1ncnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C12H10F3N3O2/c13-12(14,15)4-3-11-16-6-17-18(11)8-1-2-9-10(5-8)20-7-19-9/h1-2,5-6H,3-4,7H2
InChIKeyPTQFVTYLPHHGST-UHFFFAOYSA-N
XLogP2.49
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole (CID 72922355) is 1-(1,3-benzodioxol-5-yl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole is FC(F)(F)CCc1ncnn1-c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The InChIKey is PTQFVTYLPHHGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c13-12(14,15)4-3-11-16-6-17-18(11)8-1-2-9-10(5-8)20-7-19-9/h1-2,5-6H,3-4,7H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
1-(1,3-benzodioxol-5-yl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole has a molecular weight of 285.23 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole is sourced from PubChem (CID 72922355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).