dihydroxy(oxo)phosphanium;1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one

C24H23N3O4P+ — CID 67873025

IUPACdihydroxy(oxo)phosphanium;1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one
SMILESCCC(=O)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.O=[P+](O)O
InChIInChI=1S/C24H21N3O.HO3P/c1-2-22(28)23-25-18-27(26-23)24(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-4(2)3/h3-18H,2H2,1H3;(H-,1,2,3)/p+1
InChIKeyQHJRNCCOYAJJJL-UHFFFAOYSA-O
MW448.44 g/mol
LogP4.34
Rot. Bonds6

About dihydroxy(oxo)phosphanium;1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one

dihydroxy(oxo)phosphanium;1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one (PubChem CID 67873025) has the molecular formula C24H23N3O4P+ and a molecular weight of 448.44 g/mol. Its IUPAC name is dihydroxy(oxo)phosphanium;1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one.

Molecular Properties

Compound Namedihydroxy(oxo)phosphanium;1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one
PubChem CID67873025
Molecular FormulaC24H23N3O4P+
Molecular Weight448.44 g/mol
Exact Mass448.14
IUPAC Namedihydroxy(oxo)phosphanium;1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one
SMILESCCC(=O)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.O=[P+](O)O
InChIInChI=1S/C24H21N3O.HO3P/c1-2-22(28)23-25-18-27(26-23)24(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-4(2)3/h3-18H,2H2,1H3;(H-,1,2,3)/p+1
InChIKeyQHJRNCCOYAJJJL-UHFFFAOYSA-O
XLogP4.34
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dihydroxy(oxo)phosphanium;1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one?
The IUPAC name of dihydroxy(oxo)phosphanium;1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one (CID 67873025) is dihydroxy(oxo)phosphanium;1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one.
What is the SMILES notation for dihydroxy(oxo)phosphanium;1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one?
The canonical SMILES for dihydroxy(oxo)phosphanium;1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one is CCC(=O)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.O=[P+](O)O.
What is the InChIKey of dihydroxy(oxo)phosphanium;1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one?
The InChIKey is QHJRNCCOYAJJJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21N3O.HO3P/c1-2-22(28)23-25-18-27(26-23)24(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-4(2)3/h3-18H,2H2,1H3;(H-,1,2,3)/p+1.
What are the key properties of dihydroxy(oxo)phosphanium;1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one?
dihydroxy(oxo)phosphanium;1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one has a molecular weight of 448.44 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy(oxo)phosphanium;1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one is sourced from PubChem (CID 67873025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).