ethyl 1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazole-4-carboxylate

C15H16F2N4O3 — CID 58842817

IUPACethyl 1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(F)c(N3CCOCC3)c(F)c2)nn1
InChIInChI=1S/C15H16F2N4O3/c1-2-24-15(22)13-9-21(19-18-13)10-7-11(16)14(12(17)8-10)20-3-5-23-6-4-20/h7-9H,2-6H2,1H3
InChIKeyCOGZETMUUHPXFE-UHFFFAOYSA-N
MW338.31 g/mol
LogP1.56
Rot. Bonds4

About ethyl 1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazole-4-carboxylate

ethyl 1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazole-4-carboxylate (PubChem CID 58842817) has the molecular formula C15H16F2N4O3 and a molecular weight of 338.31 g/mol. Its IUPAC name is ethyl 1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazole-4-carboxylate
PubChem CID58842817
Molecular FormulaC15H16F2N4O3
Molecular Weight338.31 g/mol
Exact Mass338.12
IUPAC Nameethyl 1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(F)c(N3CCOCC3)c(F)c2)nn1
InChIInChI=1S/C15H16F2N4O3/c1-2-24-15(22)13-9-21(19-18-13)10-7-11(16)14(12(17)8-10)20-3-5-23-6-4-20/h7-9H,2-6H2,1H3
InChIKeyCOGZETMUUHPXFE-UHFFFAOYSA-N
XLogP1.56
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazole-4-carboxylate (CID 58842817) is ethyl 1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazole-4-carboxylate is CCOC(=O)c1cn(-c2cc(F)c(N3CCOCC3)c(F)c2)nn1.
What is the InChIKey of ethyl 1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazole-4-carboxylate?
The InChIKey is COGZETMUUHPXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O3/c1-2-24-15(22)13-9-21(19-18-13)10-7-11(16)14(12(17)8-10)20-3-5-23-6-4-20/h7-9H,2-6H2,1H3.
What are the key properties of ethyl 1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazole-4-carboxylate?
ethyl 1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazole-4-carboxylate has a molecular weight of 338.31 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazole-4-carboxylate is sourced from PubChem (CID 58842817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).