dihydroxy(oxo)phosphanium;3-(3-ethylpent-1-ynyl)-1-trityl-1,2,4-triazole

C28H29N3O3P+ — CID 67571019

IUPACdihydroxy(oxo)phosphanium;3-(3-ethylpent-1-ynyl)-1-trityl-1,2,4-triazole
SMILESCCC(C#Cc1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1)CC.O=[P+](O)O
InChIInChI=1S/C28H27N3.HO3P/c1-3-23(4-2)20-21-27-29-22-31(30-27)28(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26;1-4(2)3/h5-19,22-23H,3-4H2,1-2H3;(H-,1,2,3)/p+1
InChIKeyDRVKIDBNQMJIHF-UHFFFAOYSA-O
MW486.53 g/mol
LogP5.53
Rot. Bonds6

About dihydroxy(oxo)phosphanium;3-(3-ethylpent-1-ynyl)-1-trityl-1,2,4-triazole

dihydroxy(oxo)phosphanium;3-(3-ethylpent-1-ynyl)-1-trityl-1,2,4-triazole (PubChem CID 67571019) has the molecular formula C28H29N3O3P+ and a molecular weight of 486.53 g/mol. Its IUPAC name is dihydroxy(oxo)phosphanium;3-(3-ethylpent-1-ynyl)-1-trityl-1,2,4-triazole.

Molecular Properties

Compound Namedihydroxy(oxo)phosphanium;3-(3-ethylpent-1-ynyl)-1-trityl-1,2,4-triazole
PubChem CID67571019
Molecular FormulaC28H29N3O3P+
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC Namedihydroxy(oxo)phosphanium;3-(3-ethylpent-1-ynyl)-1-trityl-1,2,4-triazole
SMILESCCC(C#Cc1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1)CC.O=[P+](O)O
InChIInChI=1S/C28H27N3.HO3P/c1-3-23(4-2)20-21-27-29-22-31(30-27)28(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26;1-4(2)3/h5-19,22-23H,3-4H2,1-2H3;(H-,1,2,3)/p+1
InChIKeyDRVKIDBNQMJIHF-UHFFFAOYSA-O
XLogP5.53
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dihydroxy(oxo)phosphanium;3-(3-ethylpent-1-ynyl)-1-trityl-1,2,4-triazole?
The IUPAC name of dihydroxy(oxo)phosphanium;3-(3-ethylpent-1-ynyl)-1-trityl-1,2,4-triazole (CID 67571019) is dihydroxy(oxo)phosphanium;3-(3-ethylpent-1-ynyl)-1-trityl-1,2,4-triazole.
What is the SMILES notation for dihydroxy(oxo)phosphanium;3-(3-ethylpent-1-ynyl)-1-trityl-1,2,4-triazole?
The canonical SMILES for dihydroxy(oxo)phosphanium;3-(3-ethylpent-1-ynyl)-1-trityl-1,2,4-triazole is CCC(C#Cc1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1)CC.O=[P+](O)O.
What is the InChIKey of dihydroxy(oxo)phosphanium;3-(3-ethylpent-1-ynyl)-1-trityl-1,2,4-triazole?
The InChIKey is DRVKIDBNQMJIHF-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H27N3.HO3P/c1-3-23(4-2)20-21-27-29-22-31(30-27)28(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26;1-4(2)3/h5-19,22-23H,3-4H2,1-2H3;(H-,1,2,3)/p+1.
What are the key properties of dihydroxy(oxo)phosphanium;3-(3-ethylpent-1-ynyl)-1-trityl-1,2,4-triazole?
dihydroxy(oxo)phosphanium;3-(3-ethylpent-1-ynyl)-1-trityl-1,2,4-triazole has a molecular weight of 486.53 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy(oxo)phosphanium;3-(3-ethylpent-1-ynyl)-1-trityl-1,2,4-triazole is sourced from PubChem (CID 67571019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).