ethyl 5-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]-2H-triazole-4-carboxylate

C18H15FN4O5 — CID 169401546

IUPACethyl 5-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OCc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15FN4O5/c1-2-27-18(24)17-16(20-22-21-17)12-5-8-15(14(9-12)23(25)26)28-10-11-3-6-13(19)7-4-11/h3-9H,2,10H2,1H3,(H,20,21,22)
InChIKeyDRRSWCAFPPLHSO-UHFFFAOYSA-N
MW386.34 g/mol
LogP3.27
Rot. Bonds7

About ethyl 5-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]-2H-triazole-4-carboxylate

ethyl 5-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]-2H-triazole-4-carboxylate (PubChem CID 169401546) has the molecular formula C18H15FN4O5 and a molecular weight of 386.34 g/mol. Its IUPAC name is ethyl 5-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]-2H-triazole-4-carboxylate
PubChem CID169401546
Molecular FormulaC18H15FN4O5
Molecular Weight386.34 g/mol
Exact Mass386.10
IUPAC Nameethyl 5-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OCc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15FN4O5/c1-2-27-18(24)17-16(20-22-21-17)12-5-8-15(14(9-12)23(25)26)28-10-11-3-6-13(19)7-4-11/h3-9H,2,10H2,1H3,(H,20,21,22)
InChIKeyDRRSWCAFPPLHSO-UHFFFAOYSA-N
XLogP3.27
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2H-triazole-4-carboxylate
CID 169400742
ethyl 5-(4-methyl-3-phenylmethoxyphenyl)-2H-triazole-4-carboxylate
CID 169399374
ethyl 5-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169400019
ethyl 5-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169399844
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]ethanone
CID 2737280
ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097
ethyl 5-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-1,2-oxazole-3-carboxylate
CID 44546988
4-[(4-fluorophenyl)methoxy]-3-nitrobenzoic acid
CID 18914208
ethyl 5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400090
ethyl 5-(2-hydroxy-3,5-dinitrophenyl)-2H-triazole-4-carboxylate
CID 169400881
ethyl 5-[4-(diethylaminomethyl)phenyl]-2H-triazole-4-carboxylate
CID 169399671

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]-2H-triazole-4-carboxylate (CID 169401546) is ethyl 5-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(OCc2ccc(F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 5-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]-2H-triazole-4-carboxylate?
The InChIKey is DRRSWCAFPPLHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O5/c1-2-27-18(24)17-16(20-22-21-17)12-5-8-15(14(9-12)23(25)26)28-10-11-3-6-13(19)7-4-11/h3-9H,2,10H2,1H3,(H,20,21,22).
What are the key properties of ethyl 5-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]-2H-triazole-4-carboxylate?
ethyl 5-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]-2H-triazole-4-carboxylate has a molecular weight of 386.34 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).