ethyl 5-[4-iodo-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate

C12H9F3IN3O3 — CID 169401462

IUPACethyl 5-[4-iodo-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(I)c(OC(F)(F)F)c1
InChIInChI=1S/C12H9F3IN3O3/c1-2-21-11(20)10-9(17-19-18-10)6-3-4-7(16)8(5-6)22-12(13,14)15/h3-5H,2H2,1H3,(H,17,18,19)
InChIKeyDSIBLSBQGIFHGG-UHFFFAOYSA-N
MW427.12 g/mol
LogP3.15
Rot. Bonds4

About ethyl 5-[4-iodo-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate

ethyl 5-[4-iodo-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate (PubChem CID 169401462) has the molecular formula C12H9F3IN3O3 and a molecular weight of 427.12 g/mol. Its IUPAC name is ethyl 5-[4-iodo-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-iodo-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate
PubChem CID169401462
Molecular FormulaC12H9F3IN3O3
Molecular Weight427.12 g/mol
Exact Mass426.96
IUPAC Nameethyl 5-[4-iodo-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(I)c(OC(F)(F)F)c1
InChIInChI=1S/C12H9F3IN3O3/c1-2-21-11(20)10-9(17-19-18-10)6-3-4-7(16)8(5-6)22-12(13,14)15/h3-5H,2H2,1H3,(H,17,18,19)
InChIKeyDSIBLSBQGIFHGG-UHFFFAOYSA-N
XLogP3.15
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.12
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate
CID 169401856
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097
ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate
CID 169399819
ethyl 5-[5-nitro-2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401461
ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate
CID 169399810
ethyl 5-(3-ethoxy-4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
CID 169400780
3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid
CID 169399258
ethyl 5-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-2H-triazole-4-carboxylate
CID 169400777
ethyl 5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxylate
CID 169400053
ethyl 5-[3-(3-chloropropoxy)-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401727
3-(5-ethoxycarbonyl-2H-triazol-4-yl)-5-iodobenzoic acid
CID 169399771

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-iodo-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-iodo-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate (CID 169401462) is ethyl 5-[4-iodo-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-iodo-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-iodo-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(I)c(OC(F)(F)F)c1.
What is the InChIKey of ethyl 5-[4-iodo-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate?
The InChIKey is DSIBLSBQGIFHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3IN3O3/c1-2-21-11(20)10-9(17-19-18-10)6-3-4-7(16)8(5-6)22-12(13,14)15/h3-5H,2H2,1H3,(H,17,18,19).
What are the key properties of ethyl 5-[4-iodo-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[4-iodo-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate has a molecular weight of 427.12 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-iodo-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).