5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-1-methyl-1,2,4-triazole

C7H6F7N3O — CID 11254517

IUPAC5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-1-methyl-1,2,4-triazole
SMILESCOc1nc(C(F)(F)C(F)(F)C(F)(F)F)n(C)n1
InChIInChI=1S/C7H6F7N3O/c1-17-3(15-4(16-17)18-2)5(8,9)6(10,11)7(12,13)14/h1-2H3
InChIKeyBVTBRNKSLKEXBL-UHFFFAOYSA-N
MW281.13 g/mol
LogP2.11
Rot. Bonds3

About 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-1-methyl-1,2,4-triazole

5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-1-methyl-1,2,4-triazole (PubChem CID 11254517) has the molecular formula C7H6F7N3O and a molecular weight of 281.13 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-1-methyl-1,2,4-triazole
PubChem CID11254517
Molecular FormulaC7H6F7N3O
Molecular Weight281.13 g/mol
Exact Mass281.04
IUPAC Name5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-1-methyl-1,2,4-triazole
SMILESCOc1nc(C(F)(F)C(F)(F)C(F)(F)F)n(C)n1
InChIInChI=1S/C7H6F7N3O/c1-17-3(15-4(16-17)18-2)5(8,9)6(10,11)7(12,13)14/h1-2H3
InChIKeyBVTBRNKSLKEXBL-UHFFFAOYSA-N
XLogP2.11
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.13
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-1-methyl-1,2,4-triazole?
The IUPAC name of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-1-methyl-1,2,4-triazole (CID 11254517) is 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-1-methyl-1,2,4-triazole is COc1nc(C(F)(F)C(F)(F)C(F)(F)F)n(C)n1.
What is the InChIKey of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-1-methyl-1,2,4-triazole?
The InChIKey is BVTBRNKSLKEXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F7N3O/c1-17-3(15-4(16-17)18-2)5(8,9)6(10,11)7(12,13)14/h1-2H3.
What are the key properties of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-1-methyl-1,2,4-triazole?
5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-1-methyl-1,2,4-triazole has a molecular weight of 281.13 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-1-methyl-1,2,4-triazole is sourced from PubChem (CID 11254517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).