4-(2-fluorophenyl)-5-(pyrrolidin-3-yloxymethyl)-1H-triazol-1-ium

C13H16FN4O+ — CID 148915585

IUPAC4-(2-fluorophenyl)-5-(pyrrolidin-3-yloxymethyl)-1H-triazol-1-ium
SMILESFc1ccccc1C1=C(COC2CCNC2)[NH2+]N=N1
InChIInChI=1S/C13H15FN4O/c14-11-4-2-1-3-10(11)13-12(16-18-17-13)8-19-9-5-6-15-7-9/h1-4,9,15H,5-8H2,(H,16,17,18)/p+1
InChIKeyPJMFJOVGOAWFTM-UHFFFAOYSA-O
MW263.30 g/mol
LogP0.82
Rot. Bonds4

About 4-(2-fluorophenyl)-5-(pyrrolidin-3-yloxymethyl)-1H-triazol-1-ium

4-(2-fluorophenyl)-5-(pyrrolidin-3-yloxymethyl)-1H-triazol-1-ium (PubChem CID 148915585) has the molecular formula C13H16FN4O+ and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-5-(pyrrolidin-3-yloxymethyl)-1H-triazol-1-ium.

Molecular Properties

Compound Name4-(2-fluorophenyl)-5-(pyrrolidin-3-yloxymethyl)-1H-triazol-1-ium
PubChem CID148915585
Molecular FormulaC13H16FN4O+
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name4-(2-fluorophenyl)-5-(pyrrolidin-3-yloxymethyl)-1H-triazol-1-ium
SMILESFc1ccccc1C1=C(COC2CCNC2)[NH2+]N=N1
InChIInChI=1S/C13H15FN4O/c14-11-4-2-1-3-10(11)13-12(16-18-17-13)8-19-9-5-6-15-7-9/h1-4,9,15H,5-8H2,(H,16,17,18)/p+1
InChIKeyPJMFJOVGOAWFTM-UHFFFAOYSA-O
XLogP0.82
TPSA62.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-5-(pyrrolidin-3-yloxymethyl)-1H-triazol-1-ium?
The IUPAC name of 4-(2-fluorophenyl)-5-(pyrrolidin-3-yloxymethyl)-1H-triazol-1-ium (CID 148915585) is 4-(2-fluorophenyl)-5-(pyrrolidin-3-yloxymethyl)-1H-triazol-1-ium.
What is the SMILES notation for 4-(2-fluorophenyl)-5-(pyrrolidin-3-yloxymethyl)-1H-triazol-1-ium?
The canonical SMILES for 4-(2-fluorophenyl)-5-(pyrrolidin-3-yloxymethyl)-1H-triazol-1-ium is Fc1ccccc1C1=C(COC2CCNC2)[NH2+]N=N1.
What is the InChIKey of 4-(2-fluorophenyl)-5-(pyrrolidin-3-yloxymethyl)-1H-triazol-1-ium?
The InChIKey is PJMFJOVGOAWFTM-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15FN4O/c14-11-4-2-1-3-10(11)13-12(16-18-17-13)8-19-9-5-6-15-7-9/h1-4,9,15H,5-8H2,(H,16,17,18)/p+1.
What are the key properties of 4-(2-fluorophenyl)-5-(pyrrolidin-3-yloxymethyl)-1H-triazol-1-ium?
4-(2-fluorophenyl)-5-(pyrrolidin-3-yloxymethyl)-1H-triazol-1-ium has a molecular weight of 263.30 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-5-(pyrrolidin-3-yloxymethyl)-1H-triazol-1-ium is sourced from PubChem (CID 148915585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).