ethyl 1-(4-acetylphenyl)-5-[(triphenyl-lambda5-phosphanylidene)amino]triazole-4-carboxylate

C31H27N4O3P — CID 10530359

IUPACethyl 1-(4-acetylphenyl)-5-[(triphenyl-lambda5-phosphanylidene)amino]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc(C(C)=O)cc2)c1N=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H27N4O3P/c1-3-38-31(37)29-30(35(34-32-29)25-21-19-24(20-22-25)23(2)36)33-39(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-22H,3H2,1-2H3
InChIKeyMRTUOIBWCGKIQH-UHFFFAOYSA-N
MW534.56 g/mol
LogP5.46
Rot. Bonds8

About ethyl 1-(4-acetylphenyl)-5-[(triphenyl-lambda5-phosphanylidene)amino]triazole-4-carboxylate

ethyl 1-(4-acetylphenyl)-5-[(triphenyl-lambda5-phosphanylidene)amino]triazole-4-carboxylate (PubChem CID 10530359) has the molecular formula C31H27N4O3P and a molecular weight of 534.56 g/mol. Its IUPAC name is ethyl 1-(4-acetylphenyl)-5-[(triphenyl-lambda5-phosphanylidene)amino]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-acetylphenyl)-5-[(triphenyl-lambda5-phosphanylidene)amino]triazole-4-carboxylate
PubChem CID10530359
Molecular FormulaC31H27N4O3P
Molecular Weight534.56 g/mol
Exact Mass534.18
IUPAC Nameethyl 1-(4-acetylphenyl)-5-[(triphenyl-lambda5-phosphanylidene)amino]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc(C(C)=O)cc2)c1N=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H27N4O3P/c1-3-38-31(37)29-30(35(34-32-29)25-21-19-24(20-22-25)23(2)36)33-39(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-22H,3H2,1-2H3
InChIKeyMRTUOIBWCGKIQH-UHFFFAOYSA-N
XLogP5.46
TPSA86.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 1-(4-acetylphenyl)-5-[(triphenyl-lambda5-phosphanylidene)amino]triazole-4-carboxylate 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

ethyl 1-phenyl-5-[(triphenyl-λ5-phosphanylidene)amino]triazole-4-carboxylate
CID 11547716
ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201484
ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate
CID 82195352
ethyl 5-methyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate
CID 102311928
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
ethyl 1-(4-acetamidophenyl)-5-aminotriazole-4-carboxylate
CID 17039293
ethyl 5-phenyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate
CID 102311929
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
ethyl 1-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylate
CID 164668350
ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate
CID 101043740
ethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate
CID 82198156
ethyl 5-acetyl-1,4-diphenylpyrazole-3-carboxylate
CID 100975890

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-acetylphenyl)-5-[(triphenyl-lambda5-phosphanylidene)amino]triazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-acetylphenyl)-5-[(triphenyl-lambda5-phosphanylidene)amino]triazole-4-carboxylate (CID 10530359) is ethyl 1-(4-acetylphenyl)-5-[(triphenyl-lambda5-phosphanylidene)amino]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-acetylphenyl)-5-[(triphenyl-lambda5-phosphanylidene)amino]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-acetylphenyl)-5-[(triphenyl-lambda5-phosphanylidene)amino]triazole-4-carboxylate is CCOC(=O)c1nnn(-c2ccc(C(C)=O)cc2)c1N=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 1-(4-acetylphenyl)-5-[(triphenyl-lambda5-phosphanylidene)amino]triazole-4-carboxylate?
The InChIKey is MRTUOIBWCGKIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N4O3P/c1-3-38-31(37)29-30(35(34-32-29)25-21-19-24(20-22-25)23(2)36)33-39(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-22H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-acetylphenyl)-5-[(triphenyl-lambda5-phosphanylidene)amino]triazole-4-carboxylate?
ethyl 1-(4-acetylphenyl)-5-[(triphenyl-lambda5-phosphanylidene)amino]triazole-4-carboxylate has a molecular weight of 534.56 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-acetylphenyl)-5-[(triphenyl-lambda5-phosphanylidene)amino]triazole-4-carboxylate is sourced from PubChem (CID 10530359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).