triethyl 3-phenyl-3H-1,2,4-triazole-1,2,5-tricarboxylate

C17H21N3O6 — CID 46221561

IUPACtriethyl 3-phenyl-3H-1,2,4-triazole-1,2,5-tricarboxylate
SMILESCCOC(=O)C1=NC(c2ccccc2)N(C(=O)OCC)N1C(=O)OCC
InChIInChI=1S/C17H21N3O6/c1-4-24-15(21)14-18-13(12-10-8-7-9-11-12)19(16(22)25-5-2)20(14)17(23)26-6-3/h7-11,13H,4-6H2,1-3H3
InChIKeyMQJWWRWQXUYLKP-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.49
Rot. Bonds5

About triethyl 3-phenyl-3H-1,2,4-triazole-1,2,5-tricarboxylate

triethyl 3-phenyl-3H-1,2,4-triazole-1,2,5-tricarboxylate (PubChem CID 46221561) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is triethyl 3-phenyl-3H-1,2,4-triazole-1,2,5-tricarboxylate.

Molecular Properties

Compound Nametriethyl 3-phenyl-3H-1,2,4-triazole-1,2,5-tricarboxylate
PubChem CID46221561
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Nametriethyl 3-phenyl-3H-1,2,4-triazole-1,2,5-tricarboxylate
SMILESCCOC(=O)C1=NC(c2ccccc2)N(C(=O)OCC)N1C(=O)OCC
InChIInChI=1S/C17H21N3O6/c1-4-24-15(21)14-18-13(12-10-8-7-9-11-12)19(16(22)25-5-2)20(14)17(23)26-6-3/h7-11,13H,4-6H2,1-3H3
InChIKeyMQJWWRWQXUYLKP-UHFFFAOYSA-N
XLogP2.49
TPSA97.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl 3-phenyl-3H-1,2,4-triazole-1,2,5-tricarboxylate?
The IUPAC name of triethyl 3-phenyl-3H-1,2,4-triazole-1,2,5-tricarboxylate (CID 46221561) is triethyl 3-phenyl-3H-1,2,4-triazole-1,2,5-tricarboxylate.
What is the SMILES notation for triethyl 3-phenyl-3H-1,2,4-triazole-1,2,5-tricarboxylate?
The canonical SMILES for triethyl 3-phenyl-3H-1,2,4-triazole-1,2,5-tricarboxylate is CCOC(=O)C1=NC(c2ccccc2)N(C(=O)OCC)N1C(=O)OCC.
What is the InChIKey of triethyl 3-phenyl-3H-1,2,4-triazole-1,2,5-tricarboxylate?
The InChIKey is MQJWWRWQXUYLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-4-24-15(21)14-18-13(12-10-8-7-9-11-12)19(16(22)25-5-2)20(14)17(23)26-6-3/h7-11,13H,4-6H2,1-3H3.
What are the key properties of triethyl 3-phenyl-3H-1,2,4-triazole-1,2,5-tricarboxylate?
triethyl 3-phenyl-3H-1,2,4-triazole-1,2,5-tricarboxylate has a molecular weight of 363.37 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 3-phenyl-3H-1,2,4-triazole-1,2,5-tricarboxylate is sourced from PubChem (CID 46221561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).