3-[5-(4-tert-butylphenyl)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,2,4-triazol-1-yl]phenolate

C24H30N4O — CID 24954196

IUPAC3-[5-(4-tert-butylphenyl)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,2,4-triazol-1-yl]phenolate
SMILESCC(C)(C)c1ccc(-c2nc(C[N+]3(C)CCCC3)nn2-c2cccc([O-])c2)cc1
InChIInChI=1S/C24H30N4O/c1-24(2,3)19-12-10-18(11-13-19)23-25-22(17-28(4)14-5-6-15-28)26-27(23)20-8-7-9-21(29)16-20/h7-13,16H,5-6,14-15,17H2,1-4H3
InChIKeyXFHNSBWZTIEYRI-UHFFFAOYSA-N
MW390.53 g/mol
LogP4.05
Rot. Bonds4

About 3-[5-(4-tert-butylphenyl)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,2,4-triazol-1-yl]phenolate

3-[5-(4-tert-butylphenyl)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,2,4-triazol-1-yl]phenolate (PubChem CID 24954196) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is 3-[5-(4-tert-butylphenyl)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,2,4-triazol-1-yl]phenolate.

Molecular Properties

Compound Name3-[5-(4-tert-butylphenyl)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,2,4-triazol-1-yl]phenolate
PubChem CID24954196
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC Name3-[5-(4-tert-butylphenyl)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,2,4-triazol-1-yl]phenolate
SMILESCC(C)(C)c1ccc(-c2nc(C[N+]3(C)CCCC3)nn2-c2cccc([O-])c2)cc1
InChIInChI=1S/C24H30N4O/c1-24(2,3)19-12-10-18(11-13-19)23-25-22(17-28(4)14-5-6-15-28)26-27(23)20-8-7-9-21(29)16-20/h7-13,16H,5-6,14-15,17H2,1-4H3
InChIKeyXFHNSBWZTIEYRI-UHFFFAOYSA-N
XLogP4.05
TPSA53.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-tert-butylphenyl)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,2,4-triazol-1-yl]phenolate?
The IUPAC name of 3-[5-(4-tert-butylphenyl)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,2,4-triazol-1-yl]phenolate (CID 24954196) is 3-[5-(4-tert-butylphenyl)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,2,4-triazol-1-yl]phenolate.
What is the SMILES notation for 3-[5-(4-tert-butylphenyl)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,2,4-triazol-1-yl]phenolate?
The canonical SMILES for 3-[5-(4-tert-butylphenyl)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,2,4-triazol-1-yl]phenolate is CC(C)(C)c1ccc(-c2nc(C[N+]3(C)CCCC3)nn2-c2cccc([O-])c2)cc1.
What is the InChIKey of 3-[5-(4-tert-butylphenyl)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,2,4-triazol-1-yl]phenolate?
The InChIKey is XFHNSBWZTIEYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O/c1-24(2,3)19-12-10-18(11-13-19)23-25-22(17-28(4)14-5-6-15-28)26-27(23)20-8-7-9-21(29)16-20/h7-13,16H,5-6,14-15,17H2,1-4H3.
What are the key properties of 3-[5-(4-tert-butylphenyl)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,2,4-triazol-1-yl]phenolate?
3-[5-(4-tert-butylphenyl)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,2,4-triazol-1-yl]phenolate has a molecular weight of 390.53 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-tert-butylphenyl)-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,2,4-triazol-1-yl]phenolate is sourced from PubChem (CID 24954196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).