3-[3-(diethoxyphosphorylmethyl)oxiran-2-yl]-1-trityl-1,2,4-triazole

C28H30N3O4P — CID 54290033

IUPAC3-[3-(diethoxyphosphorylmethyl)oxiran-2-yl]-1-trityl-1,2,4-triazole
SMILESCCOP(=O)(CC1OC1c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1)OCC
InChIInChI=1S/C28H30N3O4P/c1-3-33-36(32,34-4-2)20-25-26(35-25)27-29-21-31(30-27)28(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,21,25-26H,3-4,20H2,1-2H3
InChIKeyRWVVETFGPFWLJP-UHFFFAOYSA-N
MW503.54 g/mol
LogP5.82
Rot. Bonds11

About 3-[3-(diethoxyphosphorylmethyl)oxiran-2-yl]-1-trityl-1,2,4-triazole

3-[3-(diethoxyphosphorylmethyl)oxiran-2-yl]-1-trityl-1,2,4-triazole (PubChem CID 54290033) has the molecular formula C28H30N3O4P and a molecular weight of 503.54 g/mol. Its IUPAC name is 3-[3-(diethoxyphosphorylmethyl)oxiran-2-yl]-1-trityl-1,2,4-triazole.

Molecular Properties

Compound Name3-[3-(diethoxyphosphorylmethyl)oxiran-2-yl]-1-trityl-1,2,4-triazole
PubChem CID54290033
Molecular FormulaC28H30N3O4P
Molecular Weight503.54 g/mol
Exact Mass503.20
IUPAC Name3-[3-(diethoxyphosphorylmethyl)oxiran-2-yl]-1-trityl-1,2,4-triazole
SMILESCCOP(=O)(CC1OC1c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1)OCC
InChIInChI=1S/C28H30N3O4P/c1-3-33-36(32,34-4-2)20-25-26(35-25)27-29-21-31(30-27)28(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,21,25-26H,3-4,20H2,1-2H3
InChIKeyRWVVETFGPFWLJP-UHFFFAOYSA-N
XLogP5.82
TPSA78.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.54
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', '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-[3-(diethoxyphosphorylmethyl)oxiran-2-yl]-1-trityl-1,2,4-triazole?
The IUPAC name of 3-[3-(diethoxyphosphorylmethyl)oxiran-2-yl]-1-trityl-1,2,4-triazole (CID 54290033) is 3-[3-(diethoxyphosphorylmethyl)oxiran-2-yl]-1-trityl-1,2,4-triazole.
What is the SMILES notation for 3-[3-(diethoxyphosphorylmethyl)oxiran-2-yl]-1-trityl-1,2,4-triazole?
The canonical SMILES for 3-[3-(diethoxyphosphorylmethyl)oxiran-2-yl]-1-trityl-1,2,4-triazole is CCOP(=O)(CC1OC1c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1)OCC.
What is the InChIKey of 3-[3-(diethoxyphosphorylmethyl)oxiran-2-yl]-1-trityl-1,2,4-triazole?
The InChIKey is RWVVETFGPFWLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N3O4P/c1-3-33-36(32,34-4-2)20-25-26(35-25)27-29-21-31(30-27)28(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,21,25-26H,3-4,20H2,1-2H3.
What are the key properties of 3-[3-(diethoxyphosphorylmethyl)oxiran-2-yl]-1-trityl-1,2,4-triazole?
3-[3-(diethoxyphosphorylmethyl)oxiran-2-yl]-1-trityl-1,2,4-triazole has a molecular weight of 503.54 g/mol, XLogP of 5.82, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethoxyphosphorylmethyl)oxiran-2-yl]-1-trityl-1,2,4-triazole is sourced from PubChem (CID 54290033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).