[3-[ethoxy(ethyl)phosphoryl]oxy-1-(1-trityl-1,2,4-triazol-3-yl)propyl] acetate

C30H34N3O5P — CID 57128207

IUPAC[3-[ethoxy(ethyl)phosphoryl]oxy-1-(1-trityl-1,2,4-triazol-3-yl)propyl] acetate
SMILESCCOP(=O)(CC)OCCC(OC(C)=O)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C30H34N3O5P/c1-4-36-39(35,5-2)37-22-21-28(38-24(3)34)29-31-23-33(32-29)30(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-20,23,28H,4-5,21-22H2,1-3H3
InChIKeyNAMPKDDYAZPEIO-UHFFFAOYSA-N
MW547.59 g/mol
LogP6.38
Rot. Bonds13

About [3-[ethoxy(ethyl)phosphoryl]oxy-1-(1-trityl-1,2,4-triazol-3-yl)propyl] acetate

[3-[ethoxy(ethyl)phosphoryl]oxy-1-(1-trityl-1,2,4-triazol-3-yl)propyl] acetate (PubChem CID 57128207) has the molecular formula C30H34N3O5P and a molecular weight of 547.59 g/mol. Its IUPAC name is [3-[ethoxy(ethyl)phosphoryl]oxy-1-(1-trityl-1,2,4-triazol-3-yl)propyl] acetate.

Molecular Properties

Compound Name[3-[ethoxy(ethyl)phosphoryl]oxy-1-(1-trityl-1,2,4-triazol-3-yl)propyl] acetate
PubChem CID57128207
Molecular FormulaC30H34N3O5P
Molecular Weight547.59 g/mol
Exact Mass547.22
IUPAC Name[3-[ethoxy(ethyl)phosphoryl]oxy-1-(1-trityl-1,2,4-triazol-3-yl)propyl] acetate
SMILESCCOP(=O)(CC)OCCC(OC(C)=O)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C30H34N3O5P/c1-4-36-39(35,5-2)37-22-21-28(38-24(3)34)29-31-23-33(32-29)30(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-20,23,28H,4-5,21-22H2,1-3H3
InChIKeyNAMPKDDYAZPEIO-UHFFFAOYSA-N
XLogP6.38
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.59
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[ethoxy(ethyl)phosphoryl]oxy-1-(1-trityl-1,2,4-triazol-3-yl)propyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[ethoxy(ethyl)phosphoryl]oxy-1,1-difluoropropyl]-1-trityl-1,2,4-triazole
CID 57241916
3-diethoxyphosphoryl-1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one
CID 54470132
dihydroxy(oxo)phosphanium;[2-ethyl-2-methyl-1-(1-trityl-1,2,4-triazol-3-yl)butyl] acetate
CID 131718869
3-[3-(diethoxyphosphorylmethyl)oxiran-2-yl]-1-trityl-1,2,4-triazole
CID 54290033
[(1S)-2-diethoxyphosphoryl-1-pyridin-2-ylethyl] acetate
CID 11255066
4-(diethoxyphosphorylmethyl)-1-tritylimidazole
CID 2763175
3-(2-ethyl-1-methoxy-2-methylbutyl)-1-trityl-1,2,4-triazole
CID 131718915
dihydroxy(oxo)phosphanium;3-(2-ethyl-1-iodo-2-methylbutyl)-1-trityl-1,2,4-triazole
CID 131718879
dihydroxy(oxo)phosphanium;1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one
CID 67873025
3-(3-ethyl-1-iodopentyl)-1-trityl-1,2,4-triazole
CID 67570872
2-[ethoxy(ethyl)phosphoryl]oxyethylbenzene
CID 87083912
dihydroxy(oxo)phosphanium;3-(3-ethylpent-1-ynyl)-1-trityl-1,2,4-triazole
CID 67571019

Frequently Asked Questions

What is the IUPAC name of [3-[ethoxy(ethyl)phosphoryl]oxy-1-(1-trityl-1,2,4-triazol-3-yl)propyl] acetate?
The IUPAC name of [3-[ethoxy(ethyl)phosphoryl]oxy-1-(1-trityl-1,2,4-triazol-3-yl)propyl] acetate (CID 57128207) is [3-[ethoxy(ethyl)phosphoryl]oxy-1-(1-trityl-1,2,4-triazol-3-yl)propyl] acetate.
What is the SMILES notation for [3-[ethoxy(ethyl)phosphoryl]oxy-1-(1-trityl-1,2,4-triazol-3-yl)propyl] acetate?
The canonical SMILES for [3-[ethoxy(ethyl)phosphoryl]oxy-1-(1-trityl-1,2,4-triazol-3-yl)propyl] acetate is CCOP(=O)(CC)OCCC(OC(C)=O)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of [3-[ethoxy(ethyl)phosphoryl]oxy-1-(1-trityl-1,2,4-triazol-3-yl)propyl] acetate?
The InChIKey is NAMPKDDYAZPEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N3O5P/c1-4-36-39(35,5-2)37-22-21-28(38-24(3)34)29-31-23-33(32-29)30(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-20,23,28H,4-5,21-22H2,1-3H3.
What are the key properties of [3-[ethoxy(ethyl)phosphoryl]oxy-1-(1-trityl-1,2,4-triazol-3-yl)propyl] acetate?
[3-[ethoxy(ethyl)phosphoryl]oxy-1-(1-trityl-1,2,4-triazol-3-yl)propyl] acetate has a molecular weight of 547.59 g/mol, XLogP of 6.38, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[ethoxy(ethyl)phosphoryl]oxy-1-(1-trityl-1,2,4-triazol-3-yl)propyl] acetate is sourced from PubChem (CID 57128207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).