ethyl 5-[3-(furan-2-carbonyloxy)phenyl]-2H-triazole-4-carboxylate

C16H13N3O5 — CID 169400748

IUPACethyl 5-[3-(furan-2-carbonyloxy)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(OC(=O)c2ccco2)c1
InChIInChI=1S/C16H13N3O5/c1-2-22-16(21)14-13(17-19-18-14)10-5-3-6-11(9-10)24-15(20)12-7-4-8-23-12/h3-9H,2H2,1H3,(H,17,18,19)
InChIKeyONERACCOLSMTMQ-UHFFFAOYSA-N
MW327.30 g/mol
LogP2.46
Rot. Bonds5

About ethyl 5-[3-(furan-2-carbonyloxy)phenyl]-2H-triazole-4-carboxylate

ethyl 5-[3-(furan-2-carbonyloxy)phenyl]-2H-triazole-4-carboxylate (PubChem CID 169400748) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is ethyl 5-[3-(furan-2-carbonyloxy)phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(furan-2-carbonyloxy)phenyl]-2H-triazole-4-carboxylate
PubChem CID169400748
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC Nameethyl 5-[3-(furan-2-carbonyloxy)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(OC(=O)c2ccco2)c1
InChIInChI=1S/C16H13N3O5/c1-2-22-16(21)14-13(17-19-18-14)10-5-3-6-11(9-10)24-15(20)12-7-4-8-23-12/h3-9H,2H2,1H3,(H,17,18,19)
InChIKeyONERACCOLSMTMQ-UHFFFAOYSA-N
XLogP2.46
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid
CID 169400608
ethyl 5-[3-(3-ethoxy-3-oxopropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400957
3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid
CID 169399258
ethyl 5-[3-(2-trimethylsilylethynyl)phenyl]-2H-triazole-4-carboxylate
CID 169401350
ethyl 5-[3-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]-2H-triazole-4-carboxylate
CID 169401641
ethyl 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400398
ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169399882
ethyl 5-[4-[(3-methylphenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400384
ethyl 5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxylate
CID 169400053
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-(6-chloronaphthalen-2-yl)-2H-triazole-4-carboxylate
CID 155421928
ethyl 5-[3-(4-methylpiperazin-1-yl)phenyl]-2H-triazole-4-carboxylate
CID 169401471

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(furan-2-carbonyloxy)phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-(furan-2-carbonyloxy)phenyl]-2H-triazole-4-carboxylate (CID 169400748) is ethyl 5-[3-(furan-2-carbonyloxy)phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-(furan-2-carbonyloxy)phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-(furan-2-carbonyloxy)phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cccc(OC(=O)c2ccco2)c1.
What is the InChIKey of ethyl 5-[3-(furan-2-carbonyloxy)phenyl]-2H-triazole-4-carboxylate?
The InChIKey is ONERACCOLSMTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5/c1-2-22-16(21)14-13(17-19-18-14)10-5-3-6-11(9-10)24-15(20)12-7-4-8-23-12/h3-9H,2H2,1H3,(H,17,18,19).
What are the key properties of ethyl 5-[3-(furan-2-carbonyloxy)phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[3-(furan-2-carbonyloxy)phenyl]-2H-triazole-4-carboxylate has a molecular weight of 327.30 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(furan-2-carbonyloxy)phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).