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

C8H13F3N3+ — CID 156600083

IUPAC1-propyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
SMILESCCCn1c[n+](CCC(F)(F)F)cn1
InChIInChI=1S/C8H13F3N3/c1-2-4-14-7-13(6-12-14)5-3-8(9,10)11/h6-7H,2-5H2,1H3/q+1
InChIKeyZBBZQMKRFQTLDK-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.53
Rot. Bonds4

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

1-propyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium (PubChem CID 156600083) has the molecular formula C8H13F3N3+ and a molecular weight of 208.21 g/mol. Its IUPAC name is 1-propyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name1-propyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
PubChem CID156600083
Molecular FormulaC8H13F3N3+
Molecular Weight208.21 g/mol
Exact Mass208.11
IUPAC Name1-propyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
SMILESCCCn1c[n+](CCC(F)(F)F)cn1
InChIInChI=1S/C8H13F3N3/c1-2-4-14-7-13(6-12-14)5-3-8(9,10)11/h6-7H,2-5H2,1H3/q+1
InChIKeyZBBZQMKRFQTLDK-UHFFFAOYSA-N
XLogP1.53
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Triazbutil
CID 27760
1-Butyl-1,2,4-triazole
CID 22460
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 1-propyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium?
The IUPAC name of 1-propyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium (CID 156600083) is 1-propyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium.
What is the SMILES notation for 1-propyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium?
The canonical SMILES for 1-propyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium is CCCn1c[n+](CCC(F)(F)F)cn1.
What is the InChIKey of 1-propyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium?
The InChIKey is ZBBZQMKRFQTLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N3/c1-2-4-14-7-13(6-12-14)5-3-8(9,10)11/h6-7H,2-5H2,1H3/q+1.
What are the key properties of 1-propyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium?
1-propyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium has a molecular weight of 208.21 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium is sourced from PubChem (CID 156600083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).