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

C14H16FN4O+ — CID 123179766

IUPAC4-(2-fluorophenyl)-1-methylidene-5-(pyrrolidin-3-yloxymethyl)triazol-1-ium
SMILESC=[N+]1N=NC(c2ccccc2F)=C1COC1CCNC1
InChIInChI=1S/C14H16FN4O/c1-19-13(9-20-10-6-7-16-8-10)14(17-18-19)11-4-2-3-5-12(11)15/h2-5,10,16H,1,6-9H2/q+1
InChIKeyRBXBYBUCOJKEAD-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.97
Rot. Bonds4

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

4-(2-fluorophenyl)-1-methylidene-5-(pyrrolidin-3-yloxymethyl)triazol-1-ium (PubChem CID 123179766) has the molecular formula C14H16FN4O+ and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-1-methylidene-5-(pyrrolidin-3-yloxymethyl)triazol-1-ium.

Molecular Properties

Compound Name4-(2-fluorophenyl)-1-methylidene-5-(pyrrolidin-3-yloxymethyl)triazol-1-ium
PubChem CID123179766
Molecular FormulaC14H16FN4O+
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name4-(2-fluorophenyl)-1-methylidene-5-(pyrrolidin-3-yloxymethyl)triazol-1-ium
SMILESC=[N+]1N=NC(c2ccccc2F)=C1COC1CCNC1
InChIInChI=1S/C14H16FN4O/c1-19-13(9-20-10-6-7-16-8-10)14(17-18-19)11-4-2-3-5-12(11)15/h2-5,10,16H,1,6-9H2/q+1
InChIKeyRBXBYBUCOJKEAD-UHFFFAOYSA-N
XLogP1.97
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(2-fluorophenyl)-1-methylidene-5-(pyrrolidin-3-yloxymethyl)triazol-1-ium?
The IUPAC name of 4-(2-fluorophenyl)-1-methylidene-5-(pyrrolidin-3-yloxymethyl)triazol-1-ium (CID 123179766) is 4-(2-fluorophenyl)-1-methylidene-5-(pyrrolidin-3-yloxymethyl)triazol-1-ium.
What is the SMILES notation for 4-(2-fluorophenyl)-1-methylidene-5-(pyrrolidin-3-yloxymethyl)triazol-1-ium?
The canonical SMILES for 4-(2-fluorophenyl)-1-methylidene-5-(pyrrolidin-3-yloxymethyl)triazol-1-ium is C=[N+]1N=NC(c2ccccc2F)=C1COC1CCNC1.
What is the InChIKey of 4-(2-fluorophenyl)-1-methylidene-5-(pyrrolidin-3-yloxymethyl)triazol-1-ium?
The InChIKey is RBXBYBUCOJKEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN4O/c1-19-13(9-20-10-6-7-16-8-10)14(17-18-19)11-4-2-3-5-12(11)15/h2-5,10,16H,1,6-9H2/q+1.
What are the key properties of 4-(2-fluorophenyl)-1-methylidene-5-(pyrrolidin-3-yloxymethyl)triazol-1-ium?
4-(2-fluorophenyl)-1-methylidene-5-(pyrrolidin-3-yloxymethyl)triazol-1-ium has a molecular weight of 275.31 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-1-methylidene-5-(pyrrolidin-3-yloxymethyl)triazol-1-ium is sourced from PubChem (CID 123179766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).