4-heptyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium

C12H21F3N3+ — CID 156600063

IUPAC4-heptyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
SMILESCCCCCCC[n+]1cnn(CCC(F)(F)F)c1
InChIInChI=1S/C12H21F3N3/c1-2-3-4-5-6-8-17-10-16-18(11-17)9-7-12(13,14)15/h10-11H,2-9H2,1H3/q+1
InChIKeyTXTXNJHIGOSHJZ-UHFFFAOYSA-N
MW264.31 g/mol
LogP3.09
Rot. Bonds8

About 4-heptyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium

4-heptyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium (PubChem CID 156600063) has the molecular formula C12H21F3N3+ and a molecular weight of 264.31 g/mol. Its IUPAC name is 4-heptyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name4-heptyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
PubChem CID156600063
Molecular FormulaC12H21F3N3+
Molecular Weight264.31 g/mol
Exact Mass264.17
IUPAC Name4-heptyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
SMILESCCCCCCC[n+]1cnn(CCC(F)(F)F)c1
InChIInChI=1S/C12H21F3N3/c1-2-3-4-5-6-8-17-10-16-18(11-17)9-7-12(13,14)15/h10-11H,2-9H2,1H3/q+1
InChIKeyTXTXNJHIGOSHJZ-UHFFFAOYSA-N
XLogP3.09
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Dodecyl-1H-1,2,4-triazole
CID 13020081
1-Octyl-1,2,4-triazole
CID 4420134
Pentafluoro-[1,1,2,2-tetrafluoro-6-(1-propyl-1,2,4-triazol-4-ium-4-yl)hexyl]-lambda6-sulfane
CID 101757813
4-Decyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium
CID 156599995
Pentafluoro-[1,1,2,2,3,3,4,4-octafluoro-6-(1-propyl-1,2,4-triazol-4-ium-4-yl)hexyl]-lambda6-sulfane
CID 156600012
4-Decyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium
CID 156600023
4-Butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium
CID 156600025
4-Heptyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium
CID 156600037
4-Decyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
CID 156600041
4-Methyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium
CID 156600042
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
4-Methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium
CID 156600054

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium?
The IUPAC name of 4-heptyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium (CID 156600063) is 4-heptyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium.
What is the SMILES notation for 4-heptyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium?
The canonical SMILES for 4-heptyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium is CCCCCCC[n+]1cnn(CCC(F)(F)F)c1.
What is the InChIKey of 4-heptyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium?
The InChIKey is TXTXNJHIGOSHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N3/c1-2-3-4-5-6-8-17-10-16-18(11-17)9-7-12(13,14)15/h10-11H,2-9H2,1H3/q+1.
What are the key properties of 4-heptyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium?
4-heptyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium has a molecular weight of 264.31 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium is sourced from PubChem (CID 156600063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).