1-propyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium

C13H13F13N3+ — CID 156600045

IUPAC1-propyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium
SMILESCCCn1c[n+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C13H13F13N3/c1-2-4-29-7-28(6-27-29)5-3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h6-7H,2-5H2,1H3/q+1
InChIKeyQCNBSNPDMKXQNG-UHFFFAOYSA-N
MW458.24 g/mol
LogP4.71
Rot. Bonds9

About 1-propyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium

1-propyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium (PubChem CID 156600045) has the molecular formula C13H13F13N3+ and a molecular weight of 458.24 g/mol. Its IUPAC name is 1-propyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name1-propyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium
PubChem CID156600045
Molecular FormulaC13H13F13N3+
Molecular Weight458.24 g/mol
Exact Mass458.09
IUPAC Name1-propyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium
SMILESCCCn1c[n+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C13H13F13N3/c1-2-4-29-7-28(6-27-29)5-3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h6-7H,2-5H2,1H3/q+1
InChIKeyQCNBSNPDMKXQNG-UHFFFAOYSA-N
XLogP4.71
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.24
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium?
The IUPAC name of 1-propyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium (CID 156600045) is 1-propyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium.
What is the SMILES notation for 1-propyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium?
The canonical SMILES for 1-propyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium is CCCn1c[n+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cn1.
What is the InChIKey of 1-propyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium?
The InChIKey is QCNBSNPDMKXQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F13N3/c1-2-4-29-7-28(6-27-29)5-3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h6-7H,2-5H2,1H3/q+1.
What are the key properties of 1-propyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium?
1-propyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium has a molecular weight of 458.24 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium is sourced from PubChem (CID 156600045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).