5-(4-methoxyphenyl)-1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazole

C17H10F15N3O — CID 139234285

IUPAC5-(4-methoxyphenyl)-1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn2C)cc1
InChIInChI=1S/C17H10F15N3O/c1-35-9(7-3-5-8(36-2)6-4-7)33-10(34-35)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h3-6H,1-2H3
InChIKeyOJYRSXFBBKNQLH-UHFFFAOYSA-N
MW557.26 g/mol
LogP6.32
Rot. Bonds8

About 5-(4-methoxyphenyl)-1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazole

5-(4-methoxyphenyl)-1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazole (PubChem CID 139234285) has the molecular formula C17H10F15N3O and a molecular weight of 557.26 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazole
PubChem CID139234285
Molecular FormulaC17H10F15N3O
Molecular Weight557.26 g/mol
Exact Mass557.06
IUPAC Name5-(4-methoxyphenyl)-1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn2C)cc1
InChIInChI=1S/C17H10F15N3O/c1-35-9(7-3-5-8(36-2)6-4-7)33-10(34-35)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h3-6H,1-2H3
InChIKeyOJYRSXFBBKNQLH-UHFFFAOYSA-N
XLogP6.32
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.26
LogP ≤ 56.32
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-(4-methoxyphenyl)-1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazole?
The IUPAC name of 5-(4-methoxyphenyl)-1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazole (CID 139234285) is 5-(4-methoxyphenyl)-1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazole.
What is the SMILES notation for 5-(4-methoxyphenyl)-1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazole?
The canonical SMILES for 5-(4-methoxyphenyl)-1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazole is COc1ccc(-c2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn2C)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazole?
The InChIKey is OJYRSXFBBKNQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F15N3O/c1-35-9(7-3-5-8(36-2)6-4-7)33-10(34-35)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h3-6H,1-2H3.
What are the key properties of 5-(4-methoxyphenyl)-1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazole?
5-(4-methoxyphenyl)-1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazole has a molecular weight of 557.26 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazole is sourced from PubChem (CID 139234285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).