2-(3-fluorophenyl)-2,4-dimethyl-3H-1,2,4-triazol-2-ium

C10H13FN3+ — CID 67644717

IUPAC2-(3-fluorophenyl)-2,4-dimethyl-3H-1,2,4-triazol-2-ium
SMILESCN1C=N[N+](C)(c2cccc(F)c2)C1
InChIInChI=1S/C10H13FN3/c1-13-7-12-14(2,8-13)10-5-3-4-9(11)6-10/h3-7H,8H2,1-2H3/q+1
InChIKeyCYGAYFJVZITDIG-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.61
Rot. Bonds1

About 2-(3-fluorophenyl)-2,4-dimethyl-3H-1,2,4-triazol-2-ium

2-(3-fluorophenyl)-2,4-dimethyl-3H-1,2,4-triazol-2-ium (PubChem CID 67644717) has the molecular formula C10H13FN3+ and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-2,4-dimethyl-3H-1,2,4-triazol-2-ium.

Molecular Properties

Compound Name2-(3-fluorophenyl)-2,4-dimethyl-3H-1,2,4-triazol-2-ium
PubChem CID67644717
Molecular FormulaC10H13FN3+
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name2-(3-fluorophenyl)-2,4-dimethyl-3H-1,2,4-triazol-2-ium
SMILESCN1C=N[N+](C)(c2cccc(F)c2)C1
InChIInChI=1S/C10H13FN3/c1-13-7-12-14(2,8-13)10-5-3-4-9(11)6-10/h3-7H,8H2,1-2H3/q+1
InChIKeyCYGAYFJVZITDIG-UHFFFAOYSA-N
XLogP1.61
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-2,4-dimethyl-3H-1,2,4-triazol-2-ium?
The IUPAC name of 2-(3-fluorophenyl)-2,4-dimethyl-3H-1,2,4-triazol-2-ium (CID 67644717) is 2-(3-fluorophenyl)-2,4-dimethyl-3H-1,2,4-triazol-2-ium.
What is the SMILES notation for 2-(3-fluorophenyl)-2,4-dimethyl-3H-1,2,4-triazol-2-ium?
The canonical SMILES for 2-(3-fluorophenyl)-2,4-dimethyl-3H-1,2,4-triazol-2-ium is CN1C=N[N+](C)(c2cccc(F)c2)C1.
What is the InChIKey of 2-(3-fluorophenyl)-2,4-dimethyl-3H-1,2,4-triazol-2-ium?
The InChIKey is CYGAYFJVZITDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN3/c1-13-7-12-14(2,8-13)10-5-3-4-9(11)6-10/h3-7H,8H2,1-2H3/q+1.
What are the key properties of 2-(3-fluorophenyl)-2,4-dimethyl-3H-1,2,4-triazol-2-ium?
2-(3-fluorophenyl)-2,4-dimethyl-3H-1,2,4-triazol-2-ium has a molecular weight of 194.23 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-2,4-dimethyl-3H-1,2,4-triazol-2-ium is sourced from PubChem (CID 67644717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).