1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazol-4-ium-4-amine

C17H15ClFN4O+ — CID 11619086

IUPAC1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazol-4-ium-4-amine
SMILESN[n+]1cnn(CC2(c3ccc(F)cc3)OC2c2ccccc2Cl)c1
InChIInChI=1S/C17H15ClFN4O/c18-15-4-2-1-3-14(15)16-17(24-16,9-23-11-22(20)10-21-23)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9,20H2/q+1
InChIKeyLBUFYWPJNJQYAM-UHFFFAOYSA-N
MW345.79 g/mol
LogP2.34
Rot. Bonds4

About 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazol-4-ium-4-amine

1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazol-4-ium-4-amine (PubChem CID 11619086) has the molecular formula C17H15ClFN4O+ and a molecular weight of 345.79 g/mol. Its IUPAC name is 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazol-4-ium-4-amine.

Molecular Properties

Compound Name1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazol-4-ium-4-amine
PubChem CID11619086
Molecular FormulaC17H15ClFN4O+
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazol-4-ium-4-amine
SMILESN[n+]1cnn(CC2(c3ccc(F)cc3)OC2c2ccccc2Cl)c1
InChIInChI=1S/C17H15ClFN4O/c18-15-4-2-1-3-14(15)16-17(24-16,9-23-11-22(20)10-21-23)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9,20H2/q+1
InChIKeyLBUFYWPJNJQYAM-UHFFFAOYSA-N
XLogP2.34
TPSA60.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazol-4-ium-4-amine?
The IUPAC name of 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazol-4-ium-4-amine (CID 11619086) is 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazol-4-ium-4-amine.
What is the SMILES notation for 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazol-4-ium-4-amine?
The canonical SMILES for 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazol-4-ium-4-amine is N[n+]1cnn(CC2(c3ccc(F)cc3)OC2c2ccccc2Cl)c1.
What is the InChIKey of 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazol-4-ium-4-amine?
The InChIKey is LBUFYWPJNJQYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN4O/c18-15-4-2-1-3-14(15)16-17(24-16,9-23-11-22(20)10-21-23)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9,20H2/q+1.
What are the key properties of 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazol-4-ium-4-amine?
1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazol-4-ium-4-amine has a molecular weight of 345.79 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazol-4-ium-4-amine is sourced from PubChem (CID 11619086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).