ethyl 5-[5-nitro-2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate

C12H9F3N4O5 — CID 169401461

IUPACethyl 5-[5-nitro-2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc([N+](=O)[O-])ccc1OC(F)(F)F
InChIInChI=1S/C12H9F3N4O5/c1-2-23-11(20)10-9(16-18-17-10)7-5-6(19(21)22)3-4-8(7)24-12(13,14)15/h3-5H,2H2,1H3,(H,16,17,18)
InChIKeyMEJYBEBIWFVSES-UHFFFAOYSA-N
MW346.22 g/mol
LogP2.46
Rot. Bonds5

About ethyl 5-[5-nitro-2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate

ethyl 5-[5-nitro-2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate (PubChem CID 169401461) has the molecular formula C12H9F3N4O5 and a molecular weight of 346.22 g/mol. Its IUPAC name is ethyl 5-[5-nitro-2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-nitro-2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate
PubChem CID169401461
Molecular FormulaC12H9F3N4O5
Molecular Weight346.22 g/mol
Exact Mass346.05
IUPAC Nameethyl 5-[5-nitro-2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc([N+](=O)[O-])ccc1OC(F)(F)F
InChIInChI=1S/C12H9F3N4O5/c1-2-23-11(20)10-9(16-18-17-10)7-5-6(19(21)22)3-4-8(7)24-12(13,14)15/h3-5H,2H2,1H3,(H,16,17,18)
InChIKeyMEJYBEBIWFVSES-UHFFFAOYSA-N
XLogP2.46
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 52.46
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-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate
CID 169399207
ethyl 5-[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]-2H-triazole-4-carboxylate
CID 169401945
ethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169401656
ethyl 5-(2-hydroxy-3,5-dinitrophenyl)-2H-triazole-4-carboxylate
CID 169400881
ethyl 5-[4-iodo-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401462
ethyl 5-(2,6-dichloro-4-nitrophenyl)-2H-triazole-4-carboxylate
CID 169401683
ethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate
CID 171028760
5-[5-fluoro-2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxamide
CID 169403613
ethyl 5-[2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carboxylate
CID 169400092
ethyl 5-(2-nitro-5-phenoxyphenyl)-2H-triazole-4-carboxylate
CID 169401347
5-(2-hydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169401954
ethyl 2-(2-chloro-4-nitrophenoxy)-2,2-difluoroacetate
CID 66453060

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-nitro-2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[5-nitro-2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate (CID 169401461) is ethyl 5-[5-nitro-2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[5-nitro-2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[5-nitro-2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc([N+](=O)[O-])ccc1OC(F)(F)F.
What is the InChIKey of ethyl 5-[5-nitro-2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate?
The InChIKey is MEJYBEBIWFVSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O5/c1-2-23-11(20)10-9(16-18-17-10)7-5-6(19(21)22)3-4-8(7)24-12(13,14)15/h3-5H,2H2,1H3,(H,16,17,18).
What are the key properties of ethyl 5-[5-nitro-2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[5-nitro-2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate has a molecular weight of 346.22 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-[5-nitro-2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).