ethyl 1-iodo-5-(trifluoromethyl)triazole-4-carboxylate

C6H5F3IN3O2 — CID 67963509

IUPACethyl 1-iodo-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(I)c1C(F)(F)F
InChIInChI=1S/C6H5F3IN3O2/c1-2-15-5(14)3-4(6(7,8)9)13(10)12-11-3/h2H2,1H3
InChIKeyJTDABSPFGNAYMZ-UHFFFAOYSA-N
MW335.02 g/mol
LogP1.67
Rot. Bonds2

About ethyl 1-iodo-5-(trifluoromethyl)triazole-4-carboxylate

ethyl 1-iodo-5-(trifluoromethyl)triazole-4-carboxylate (PubChem CID 67963509) has the molecular formula C6H5F3IN3O2 and a molecular weight of 335.02 g/mol. Its IUPAC name is ethyl 1-iodo-5-(trifluoromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-iodo-5-(trifluoromethyl)triazole-4-carboxylate
PubChem CID67963509
Molecular FormulaC6H5F3IN3O2
Molecular Weight335.02 g/mol
Exact Mass334.94
IUPAC Nameethyl 1-iodo-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(I)c1C(F)(F)F
InChIInChI=1S/C6H5F3IN3O2/c1-2-15-5(14)3-4(6(7,8)9)13(10)12-11-3/h2H2,1H3
InChIKeyJTDABSPFGNAYMZ-UHFFFAOYSA-N
XLogP1.67
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.02
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-iodo-5-(trifluoromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-iodo-5-(trifluoromethyl)triazole-4-carboxylate (CID 67963509) is ethyl 1-iodo-5-(trifluoromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-iodo-5-(trifluoromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-iodo-5-(trifluoromethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(I)c1C(F)(F)F.
What is the InChIKey of ethyl 1-iodo-5-(trifluoromethyl)triazole-4-carboxylate?
The InChIKey is JTDABSPFGNAYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3IN3O2/c1-2-15-5(14)3-4(6(7,8)9)13(10)12-11-3/h2H2,1H3.
What are the key properties of ethyl 1-iodo-5-(trifluoromethyl)triazole-4-carboxylate?
ethyl 1-iodo-5-(trifluoromethyl)triazole-4-carboxylate has a molecular weight of 335.02 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-iodo-5-(trifluoromethyl)triazole-4-carboxylate is sourced from PubChem (CID 67963509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).