1-decyl-4-(2-fluoroethyl)-1,2,4-triazol-4-ium

C14H27FN3+ — CID 10918529

IUPAC1-decyl-4-(2-fluoroethyl)-1,2,4-triazol-4-ium
SMILESCCCCCCCCCCn1c[n+](CCF)cn1
InChIInChI=1S/C14H27FN3/c1-2-3-4-5-6-7-8-9-11-18-14-17(12-10-15)13-16-18/h13-14H,2-12H2,1H3/q+1
InChIKeyVUMWPJIACGXEGS-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.28
Rot. Bonds11

About 1-decyl-4-(2-fluoroethyl)-1,2,4-triazol-4-ium

1-decyl-4-(2-fluoroethyl)-1,2,4-triazol-4-ium (PubChem CID 10918529) has the molecular formula C14H27FN3+ and a molecular weight of 256.39 g/mol. Its IUPAC name is 1-decyl-4-(2-fluoroethyl)-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name1-decyl-4-(2-fluoroethyl)-1,2,4-triazol-4-ium
PubChem CID10918529
Molecular FormulaC14H27FN3+
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name1-decyl-4-(2-fluoroethyl)-1,2,4-triazol-4-ium
SMILESCCCCCCCCCCn1c[n+](CCF)cn1
InChIInChI=1S/C14H27FN3/c1-2-3-4-5-6-7-8-9-11-18-14-17(12-10-15)13-16-18/h13-14H,2-12H2,1H3/q+1
InChIKeyVUMWPJIACGXEGS-UHFFFAOYSA-N
XLogP3.28
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.28
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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Frequently Asked Questions

What is the IUPAC name of 1-decyl-4-(2-fluoroethyl)-1,2,4-triazol-4-ium?
The IUPAC name of 1-decyl-4-(2-fluoroethyl)-1,2,4-triazol-4-ium (CID 10918529) is 1-decyl-4-(2-fluoroethyl)-1,2,4-triazol-4-ium.
What is the SMILES notation for 1-decyl-4-(2-fluoroethyl)-1,2,4-triazol-4-ium?
The canonical SMILES for 1-decyl-4-(2-fluoroethyl)-1,2,4-triazol-4-ium is CCCCCCCCCCn1c[n+](CCF)cn1.
What is the InChIKey of 1-decyl-4-(2-fluoroethyl)-1,2,4-triazol-4-ium?
The InChIKey is VUMWPJIACGXEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27FN3/c1-2-3-4-5-6-7-8-9-11-18-14-17(12-10-15)13-16-18/h13-14H,2-12H2,1H3/q+1.
What are the key properties of 1-decyl-4-(2-fluoroethyl)-1,2,4-triazol-4-ium?
1-decyl-4-(2-fluoroethyl)-1,2,4-triazol-4-ium has a molecular weight of 256.39 g/mol, XLogP of 3.28, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-4-(2-fluoroethyl)-1,2,4-triazol-4-ium is sourced from PubChem (CID 10918529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).