3-[3-[ethoxy(ethyl)phosphoryl]oxy-1,1-difluoropropyl]-1-trityl-1,2,4-triazole

C28H30F2N3O3P — CID 57241916

IUPAC3-[3-[ethoxy(ethyl)phosphoryl]oxy-1,1-difluoropropyl]-1-trityl-1,2,4-triazole
SMILESCCOP(=O)(CC)OCCC(F)(F)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C28H30F2N3O3P/c1-3-35-37(34,4-2)36-21-20-27(29,30)26-31-22-33(32-26)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
InChIKeyWITOUDITXIEJIN-UHFFFAOYSA-N
MW525.54 g/mol
LogP6.87
Rot. Bonds12

About 3-[3-[ethoxy(ethyl)phosphoryl]oxy-1,1-difluoropropyl]-1-trityl-1,2,4-triazole

3-[3-[ethoxy(ethyl)phosphoryl]oxy-1,1-difluoropropyl]-1-trityl-1,2,4-triazole (PubChem CID 57241916) has the molecular formula C28H30F2N3O3P and a molecular weight of 525.54 g/mol. Its IUPAC name is 3-[3-[ethoxy(ethyl)phosphoryl]oxy-1,1-difluoropropyl]-1-trityl-1,2,4-triazole.

Molecular Properties

Compound Name3-[3-[ethoxy(ethyl)phosphoryl]oxy-1,1-difluoropropyl]-1-trityl-1,2,4-triazole
PubChem CID57241916
Molecular FormulaC28H30F2N3O3P
Molecular Weight525.54 g/mol
Exact Mass525.20
IUPAC Name3-[3-[ethoxy(ethyl)phosphoryl]oxy-1,1-difluoropropyl]-1-trityl-1,2,4-triazole
SMILESCCOP(=O)(CC)OCCC(F)(F)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C28H30F2N3O3P/c1-3-35-37(34,4-2)36-21-20-27(29,30)26-31-22-33(32-26)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
InChIKeyWITOUDITXIEJIN-UHFFFAOYSA-N
XLogP6.87
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.54
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3-[ethoxy(ethyl)phosphoryl]oxy-1,1-difluoropropyl]-1-trityl-1,2,4-triazole?
The IUPAC name of 3-[3-[ethoxy(ethyl)phosphoryl]oxy-1,1-difluoropropyl]-1-trityl-1,2,4-triazole (CID 57241916) is 3-[3-[ethoxy(ethyl)phosphoryl]oxy-1,1-difluoropropyl]-1-trityl-1,2,4-triazole.
What is the SMILES notation for 3-[3-[ethoxy(ethyl)phosphoryl]oxy-1,1-difluoropropyl]-1-trityl-1,2,4-triazole?
The canonical SMILES for 3-[3-[ethoxy(ethyl)phosphoryl]oxy-1,1-difluoropropyl]-1-trityl-1,2,4-triazole is CCOP(=O)(CC)OCCC(F)(F)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 3-[3-[ethoxy(ethyl)phosphoryl]oxy-1,1-difluoropropyl]-1-trityl-1,2,4-triazole?
The InChIKey is WITOUDITXIEJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N3O3P/c1-3-35-37(34,4-2)36-21-20-27(29,30)26-31-22-33(32-26)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-[3-[ethoxy(ethyl)phosphoryl]oxy-1,1-difluoropropyl]-1-trityl-1,2,4-triazole?
3-[3-[ethoxy(ethyl)phosphoryl]oxy-1,1-difluoropropyl]-1-trityl-1,2,4-triazole has a molecular weight of 525.54 g/mol, XLogP of 6.87, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[ethoxy(ethyl)phosphoryl]oxy-1,1-difluoropropyl]-1-trityl-1,2,4-triazole is sourced from PubChem (CID 57241916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).