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

C11H21FN3+ — CID 10924352

IUPAC4-(2-fluoroethyl)-1-heptyl-1,2,4-triazol-4-ium
SMILESCCCCCCCn1c[n+](CCF)cn1
InChIInChI=1S/C11H21FN3/c1-2-3-4-5-6-8-15-11-14(9-7-12)10-13-15/h10-11H,2-9H2,1H3/q+1
InChIKeyQCTSRQMJWMCGSC-UHFFFAOYSA-N
MW214.31 g/mol
LogP2.11
Rot. Bonds8

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

4-(2-fluoroethyl)-1-heptyl-1,2,4-triazol-4-ium (PubChem CID 10924352) has the molecular formula C11H21FN3+ and a molecular weight of 214.31 g/mol. Its IUPAC name is 4-(2-fluoroethyl)-1-heptyl-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name4-(2-fluoroethyl)-1-heptyl-1,2,4-triazol-4-ium
PubChem CID10924352
Molecular FormulaC11H21FN3+
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name4-(2-fluoroethyl)-1-heptyl-1,2,4-triazol-4-ium
SMILESCCCCCCCn1c[n+](CCF)cn1
InChIInChI=1S/C11H21FN3/c1-2-3-4-5-6-8-15-11-14(9-7-12)10-13-15/h10-11H,2-9H2,1H3/q+1
InChIKeyQCTSRQMJWMCGSC-UHFFFAOYSA-N
XLogP2.11
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.11
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 4-(2-fluoroethyl)-1-heptyl-1,2,4-triazol-4-ium?
The IUPAC name of 4-(2-fluoroethyl)-1-heptyl-1,2,4-triazol-4-ium (CID 10924352) is 4-(2-fluoroethyl)-1-heptyl-1,2,4-triazol-4-ium.
What is the SMILES notation for 4-(2-fluoroethyl)-1-heptyl-1,2,4-triazol-4-ium?
The canonical SMILES for 4-(2-fluoroethyl)-1-heptyl-1,2,4-triazol-4-ium is CCCCCCCn1c[n+](CCF)cn1.
What is the InChIKey of 4-(2-fluoroethyl)-1-heptyl-1,2,4-triazol-4-ium?
The InChIKey is QCTSRQMJWMCGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FN3/c1-2-3-4-5-6-8-15-11-14(9-7-12)10-13-15/h10-11H,2-9H2,1H3/q+1.
What are the key properties of 4-(2-fluoroethyl)-1-heptyl-1,2,4-triazol-4-ium?
4-(2-fluoroethyl)-1-heptyl-1,2,4-triazol-4-ium has a molecular weight of 214.31 g/mol, XLogP of 2.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)-1-heptyl-1,2,4-triazol-4-ium is sourced from PubChem (CID 10924352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).