ethyl 1-phenyl-5-[(triphenyl-λ5-phosphanylidene)amino]triazole-4-carboxylate

C29H25N4O2P — CID 11547716

IUPACethyl 1-phenyl-5-[(triphenyl-λ5-phosphanylidene)amino]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccccc2)c1N=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25N4O2P/c1-2-35-29(34)27-28(33(32-30-27)23-15-7-3-8-16-23)31-36(24-17-9-4-10-18-24,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22H,2H2,1H3
InChIKeyDXLFQJQUFWWPFQ-UHFFFAOYSA-N
MW492.52 g/mol
LogP5.25
Rot. Bonds7

About ethyl 1-phenyl-5-[(triphenyl-λ5-phosphanylidene)amino]triazole-4-carboxylate

ethyl 1-phenyl-5-[(triphenyl-λ5-phosphanylidene)amino]triazole-4-carboxylate (PubChem CID 11547716) has the molecular formula C29H25N4O2P and a molecular weight of 492.52 g/mol. Its IUPAC name is ethyl 1-phenyl-5-[(triphenyl-λ5-phosphanylidene)amino]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-phenyl-5-[(triphenyl-λ5-phosphanylidene)amino]triazole-4-carboxylate
PubChem CID11547716
Molecular FormulaC29H25N4O2P
Molecular Weight492.52 g/mol
Exact Mass492.17
IUPAC Nameethyl 1-phenyl-5-[(triphenyl-λ5-phosphanylidene)amino]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccccc2)c1N=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25N4O2P/c1-2-35-29(34)27-28(33(32-30-27)23-15-7-3-8-16-23)31-36(24-17-9-4-10-18-24,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22H,2H2,1H3
InChIKeyDXLFQJQUFWWPFQ-UHFFFAOYSA-N
XLogP5.25
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(4-acetylphenyl)-5-[(triphenyl-lambda5-phosphanylidene)amino]triazole-4-carboxylate
CID 10530359
ethyl 5-methyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate
CID 102311928
ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate
CID 101043740
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
ethyl 5-phenyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate
CID 102311929
ethyl 4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 54708408
ethyl 1-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylate
CID 164668350
(3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate
CID 50742900
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate
CID 82195352
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
ethyl 2-methylsulfanyl-4-[(triphenyl-λ5-phosphanylidene)amino]-1,3-thiazole-5-carboxylate
CID 10896100

Frequently Asked Questions

What is the IUPAC name of ethyl 1-phenyl-5-[(triphenyl-λ5-phosphanylidene)amino]triazole-4-carboxylate?
The IUPAC name of ethyl 1-phenyl-5-[(triphenyl-λ5-phosphanylidene)amino]triazole-4-carboxylate (CID 11547716) is ethyl 1-phenyl-5-[(triphenyl-λ5-phosphanylidene)amino]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-phenyl-5-[(triphenyl-λ5-phosphanylidene)amino]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-phenyl-5-[(triphenyl-λ5-phosphanylidene)amino]triazole-4-carboxylate is CCOC(=O)c1nnn(-c2ccccc2)c1N=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 1-phenyl-5-[(triphenyl-λ5-phosphanylidene)amino]triazole-4-carboxylate?
The InChIKey is DXLFQJQUFWWPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N4O2P/c1-2-35-29(34)27-28(33(32-30-27)23-15-7-3-8-16-23)31-36(24-17-9-4-10-18-24,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22H,2H2,1H3.
What are the key properties of ethyl 1-phenyl-5-[(triphenyl-λ5-phosphanylidene)amino]triazole-4-carboxylate?
ethyl 1-phenyl-5-[(triphenyl-λ5-phosphanylidene)amino]triazole-4-carboxylate has a molecular weight of 492.52 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-phenyl-5-[(triphenyl-λ5-phosphanylidene)amino]triazole-4-carboxylate is sourced from PubChem (CID 11547716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).