3-diethoxyphosphoryl-1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one

C28H30N3O4P — CID 54470132

IUPAC3-diethoxyphosphoryl-1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one
SMILESCCOP(=O)(CCC(=O)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1)OCC
InChIInChI=1S/C28H30N3O4P/c1-3-34-36(33,35-4-2)21-20-26(32)27-29-22-31(30-27)28(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,22H,3-4,20-21H2,1-2H3
InChIKeyXHTFHESTNQEBNO-UHFFFAOYSA-N
MW503.54 g/mol
LogP5.96
Rot. Bonds12

About 3-diethoxyphosphoryl-1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one

3-diethoxyphosphoryl-1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one (PubChem CID 54470132) has the molecular formula C28H30N3O4P and a molecular weight of 503.54 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one.

Molecular Properties

Compound Name3-diethoxyphosphoryl-1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one
PubChem CID54470132
Molecular FormulaC28H30N3O4P
Molecular Weight503.54 g/mol
Exact Mass503.20
IUPAC Name3-diethoxyphosphoryl-1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one
SMILESCCOP(=O)(CCC(=O)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1)OCC
InChIInChI=1S/C28H30N3O4P/c1-3-34-36(33,35-4-2)21-20-26(32)27-29-22-31(30-27)28(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,22H,3-4,20-21H2,1-2H3
InChIKeyXHTFHESTNQEBNO-UHFFFAOYSA-N
XLogP5.96
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.54
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-diethoxyphosphoryl-1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one?
The IUPAC name of 3-diethoxyphosphoryl-1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one (CID 54470132) is 3-diethoxyphosphoryl-1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one.
What is the SMILES notation for 3-diethoxyphosphoryl-1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one?
The canonical SMILES for 3-diethoxyphosphoryl-1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one is CCOP(=O)(CCC(=O)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1)OCC.
What is the InChIKey of 3-diethoxyphosphoryl-1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one?
The InChIKey is XHTFHESTNQEBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N3O4P/c1-3-34-36(33,35-4-2)21-20-26(32)27-29-22-31(30-27)28(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,22H,3-4,20-21H2,1-2H3.
What are the key properties of 3-diethoxyphosphoryl-1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one?
3-diethoxyphosphoryl-1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one has a molecular weight of 503.54 g/mol, XLogP of 5.96, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one is sourced from PubChem (CID 54470132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).