3-(3-fluoro-2-methoxyphenyl)-1,4-dimethyl-1,2,4-triazol-4-ium

C11H13FN3O+ — CID 15840500

IUPAC3-(3-fluoro-2-methoxyphenyl)-1,4-dimethyl-1,2,4-triazol-4-ium
SMILESCOc1c(F)cccc1-c1nn(C)c[n+]1C
InChIInChI=1S/C11H13FN3O/c1-14-7-15(2)13-11(14)8-5-4-6-9(12)10(8)16-3/h4-7H,1-3H3/q+1
InChIKeyWSDFTVYEMGVNTC-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.06
Rot. Bonds2

About 3-(3-fluoro-2-methoxyphenyl)-1,4-dimethyl-1,2,4-triazol-4-ium

3-(3-fluoro-2-methoxyphenyl)-1,4-dimethyl-1,2,4-triazol-4-ium (PubChem CID 15840500) has the molecular formula C11H13FN3O+ and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-(3-fluoro-2-methoxyphenyl)-1,4-dimethyl-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name3-(3-fluoro-2-methoxyphenyl)-1,4-dimethyl-1,2,4-triazol-4-ium
PubChem CID15840500
Molecular FormulaC11H13FN3O+
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name3-(3-fluoro-2-methoxyphenyl)-1,4-dimethyl-1,2,4-triazol-4-ium
SMILESCOc1c(F)cccc1-c1nn(C)c[n+]1C
InChIInChI=1S/C11H13FN3O/c1-14-7-15(2)13-11(14)8-5-4-6-9(12)10(8)16-3/h4-7H,1-3H3/q+1
InChIKeyWSDFTVYEMGVNTC-UHFFFAOYSA-N
XLogP1.06
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-methoxyphenyl)-1,4-dimethyl-1,2,4-triazol-4-ium?
The IUPAC name of 3-(3-fluoro-2-methoxyphenyl)-1,4-dimethyl-1,2,4-triazol-4-ium (CID 15840500) is 3-(3-fluoro-2-methoxyphenyl)-1,4-dimethyl-1,2,4-triazol-4-ium.
What is the SMILES notation for 3-(3-fluoro-2-methoxyphenyl)-1,4-dimethyl-1,2,4-triazol-4-ium?
The canonical SMILES for 3-(3-fluoro-2-methoxyphenyl)-1,4-dimethyl-1,2,4-triazol-4-ium is COc1c(F)cccc1-c1nn(C)c[n+]1C.
What is the InChIKey of 3-(3-fluoro-2-methoxyphenyl)-1,4-dimethyl-1,2,4-triazol-4-ium?
The InChIKey is WSDFTVYEMGVNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN3O/c1-14-7-15(2)13-11(14)8-5-4-6-9(12)10(8)16-3/h4-7H,1-3H3/q+1.
What are the key properties of 3-(3-fluoro-2-methoxyphenyl)-1,4-dimethyl-1,2,4-triazol-4-ium?
3-(3-fluoro-2-methoxyphenyl)-1,4-dimethyl-1,2,4-triazol-4-ium has a molecular weight of 222.24 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-methoxyphenyl)-1,4-dimethyl-1,2,4-triazol-4-ium is sourced from PubChem (CID 15840500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).