1-(3-fluorophenyl)-4-methyltetrazol-4-ium

C8H8FN4+ — CID 140757778

IUPAC1-(3-fluorophenyl)-4-methyltetrazol-4-ium
SMILESC[n+]1cn(-c2cccc(F)c2)nn1
InChIInChI=1S/C8H8FN4/c1-12-6-13(11-10-12)8-4-2-3-7(9)5-8/h2-6H,1H3/q+1
InChIKeyQPROUHIHOVAAQM-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.23
Rot. Bonds1

About 1-(3-fluorophenyl)-4-methyltetrazol-4-ium

1-(3-fluorophenyl)-4-methyltetrazol-4-ium (PubChem CID 140757778) has the molecular formula C8H8FN4+ and a molecular weight of 179.18 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-4-methyltetrazol-4-ium.

Molecular Properties

Compound Name1-(3-fluorophenyl)-4-methyltetrazol-4-ium
PubChem CID140757778
Molecular FormulaC8H8FN4+
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name1-(3-fluorophenyl)-4-methyltetrazol-4-ium
SMILESC[n+]1cn(-c2cccc(F)c2)nn1
InChIInChI=1S/C8H8FN4/c1-12-6-13(11-10-12)8-4-2-3-7(9)5-8/h2-6H,1H3/q+1
InChIKeyQPROUHIHOVAAQM-UHFFFAOYSA-N
XLogP0.23
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.23
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 1-(3-fluorophenyl)-4-methyltetrazol-4-ium?
The IUPAC name of 1-(3-fluorophenyl)-4-methyltetrazol-4-ium (CID 140757778) is 1-(3-fluorophenyl)-4-methyltetrazol-4-ium.
What is the SMILES notation for 1-(3-fluorophenyl)-4-methyltetrazol-4-ium?
The canonical SMILES for 1-(3-fluorophenyl)-4-methyltetrazol-4-ium is C[n+]1cn(-c2cccc(F)c2)nn1.
What is the InChIKey of 1-(3-fluorophenyl)-4-methyltetrazol-4-ium?
The InChIKey is QPROUHIHOVAAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FN4/c1-12-6-13(11-10-12)8-4-2-3-7(9)5-8/h2-6H,1H3/q+1.
What are the key properties of 1-(3-fluorophenyl)-4-methyltetrazol-4-ium?
1-(3-fluorophenyl)-4-methyltetrazol-4-ium has a molecular weight of 179.18 g/mol, XLogP of 0.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-4-methyltetrazol-4-ium is sourced from PubChem (CID 140757778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).