1-[(4-bromophenyl)methyl]-4-methyl-3,5-diphenyl-1,2,4-triazol-4-ium tetrafluoroborate

C22H19BBrF4N3 — CID 46185907

IUPAC1-[(4-bromophenyl)methyl]-4-methyl-3,5-diphenyl-1,2,4-triazol-4-ium tetrafluoroborate
SMILESC[n+]1c(-c2ccccc2)nn(Cc2ccc(Br)cc2)c1-c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C22H19BrN3.BF4/c1-25-21(18-8-4-2-5-9-18)24-26(16-17-12-14-20(23)15-13-17)22(25)19-10-6-3-7-11-19;2-1(3,4)5/h2-15H,16H2,1H3;/q+1;-1
InChIKeyWQOCRHJSDMILND-UHFFFAOYSA-N
MW492.12 g/mol
LogP6.15
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-4-methyl-3,5-diphenyl-1,2,4-triazol-4-ium tetrafluoroborate

1-[(4-bromophenyl)methyl]-4-methyl-3,5-diphenyl-1,2,4-triazol-4-ium tetrafluoroborate (PubChem CID 46185907) has the molecular formula C22H19BBrF4N3 and a molecular weight of 492.12 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-methyl-3,5-diphenyl-1,2,4-triazol-4-ium tetrafluoroborate.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-methyl-3,5-diphenyl-1,2,4-triazol-4-ium tetrafluoroborate
PubChem CID46185907
Molecular FormulaC22H19BBrF4N3
Molecular Weight492.12 g/mol
Exact Mass491.08
IUPAC Name1-[(4-bromophenyl)methyl]-4-methyl-3,5-diphenyl-1,2,4-triazol-4-ium tetrafluoroborate
SMILESC[n+]1c(-c2ccccc2)nn(Cc2ccc(Br)cc2)c1-c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C22H19BrN3.BF4/c1-25-21(18-8-4-2-5-9-18)24-26(16-17-12-14-20(23)15-13-17)22(25)19-10-6-3-7-11-19;2-1(3,4)5/h2-15H,16H2,1H3;/q+1;-1
InChIKeyWQOCRHJSDMILND-UHFFFAOYSA-N
XLogP6.15
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.12
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-methyl-3,5-diphenyl-1,2,4-triazol-4-ium tetrafluoroborate?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-methyl-3,5-diphenyl-1,2,4-triazol-4-ium tetrafluoroborate (CID 46185907) is 1-[(4-bromophenyl)methyl]-4-methyl-3,5-diphenyl-1,2,4-triazol-4-ium tetrafluoroborate.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-methyl-3,5-diphenyl-1,2,4-triazol-4-ium tetrafluoroborate?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-methyl-3,5-diphenyl-1,2,4-triazol-4-ium tetrafluoroborate is C[n+]1c(-c2ccccc2)nn(Cc2ccc(Br)cc2)c1-c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-methyl-3,5-diphenyl-1,2,4-triazol-4-ium tetrafluoroborate?
The InChIKey is WQOCRHJSDMILND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN3.BF4/c1-25-21(18-8-4-2-5-9-18)24-26(16-17-12-14-20(23)15-13-17)22(25)19-10-6-3-7-11-19;2-1(3,4)5/h2-15H,16H2,1H3;/q+1;-1.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-methyl-3,5-diphenyl-1,2,4-triazol-4-ium tetrafluoroborate?
1-[(4-bromophenyl)methyl]-4-methyl-3,5-diphenyl-1,2,4-triazol-4-ium tetrafluoroborate has a molecular weight of 492.12 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-methyl-3,5-diphenyl-1,2,4-triazol-4-ium tetrafluoroborate is sourced from PubChem (CID 46185907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).