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

C11H6F15N3O — CID 11752000

IUPAC3-methoxy-1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazole
SMILESCOc1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n(C)n1
InChIInChI=1S/C11H6F15N3O/c1-29-3(27-4(28-29)30-2)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h1-2H3
InChIKeyGMBJMVGGSDHTLY-UHFFFAOYSA-N
MW481.16 g/mol
LogP4.65
Rot. Bonds7

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

3-methoxy-1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazole (PubChem CID 11752000) has the molecular formula C11H6F15N3O and a molecular weight of 481.16 g/mol. Its IUPAC name is 3-methoxy-1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-methoxy-1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazole
PubChem CID11752000
Molecular FormulaC11H6F15N3O
Molecular Weight481.16 g/mol
Exact Mass481.03
IUPAC Name3-methoxy-1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazole
SMILESCOc1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n(C)n1
InChIInChI=1S/C11H6F15N3O/c1-29-3(27-4(28-29)30-2)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h1-2H3
InChIKeyGMBJMVGGSDHTLY-UHFFFAOYSA-N
XLogP4.65
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.16
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(Heptafluoropropyl)-3-methoxy-1-methyl-1H-1,2,4-triazole
CID 11254517
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)-1,4,5-trimethyl-1,2,4-triazol-4-ium
CID 12117503
N,1-dimethyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazol-3-amine
CID 11202443
3-Methoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1-propyl-1,2,4-triazole
CID 11168140
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)-4,5-dimethyl-1,2,4-triazole
CID 123138478
1-Methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazol-3-amine
CID 11294258
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)-1,5-dimethyl-1,2,4-triazole
CID 12117501
5-(Heptafluoropropyl)-3-methoxy-1-propyl-1H-1,2,4-triazole
CID 29932719

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazole?
The IUPAC name of 3-methoxy-1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazole (CID 11752000) is 3-methoxy-1-methyl-5-(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 3-methoxy-1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazole?
The canonical SMILES for 3-methoxy-1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazole is COc1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n(C)n1.
What is the InChIKey of 3-methoxy-1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazole?
The InChIKey is GMBJMVGGSDHTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F15N3O/c1-29-3(27-4(28-29)30-2)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h1-2H3.
What are the key properties of 3-methoxy-1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazole?
3-methoxy-1-methyl-5-(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 481.16 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-methyl-5-(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 11752000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).