ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate

C11H9ClIN3O2 — CID 169401856

IUPACethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(I)c(Cl)c1
InChIInChI=1S/C11H9ClIN3O2/c1-2-18-11(17)10-9(14-16-15-10)6-3-4-8(13)7(12)5-6/h3-5H,2H2,1H3,(H,14,15,16)
InChIKeyFIUHECZFWRJPSY-UHFFFAOYSA-N
MW377.57 g/mol
LogP2.91
Rot. Bonds3

About ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate

ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate (PubChem CID 169401856) has the molecular formula C11H9ClIN3O2 and a molecular weight of 377.57 g/mol. Its IUPAC name is ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate
PubChem CID169401856
Molecular FormulaC11H9ClIN3O2
Molecular Weight377.57 g/mol
Exact Mass376.94
IUPAC Nameethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(I)c(Cl)c1
InChIInChI=1S/C11H9ClIN3O2/c1-2-18-11(17)10-9(14-16-15-10)6-3-4-8(13)7(12)5-6/h3-5H,2H2,1H3,(H,14,15,16)
InChIKeyFIUHECZFWRJPSY-UHFFFAOYSA-N
XLogP2.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(3-chloro-4-pentoxyphenyl)-2H-triazole-4-carboxylate
CID 169399485
ethyl 5-[4-iodo-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401462
ethyl 5-(6-chloronaphthalen-2-yl)-2H-triazole-4-carboxylate
CID 155421928
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-(4-chloroquinolin-6-yl)-2H-triazole-4-carboxylate
CID 169401852
ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097
ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate
CID 169398981
ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401523
2-chloro-5-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]benzoic acid
CID 169400270
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate
CID 169399077
ethyl 5-[4-(diethylaminomethyl)phenyl]-2H-triazole-4-carboxylate
CID 169399671

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate (CID 169401856) is ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(I)c(Cl)c1.
What is the InChIKey of ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate?
The InChIKey is FIUHECZFWRJPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClIN3O2/c1-2-18-11(17)10-9(14-16-15-10)6-3-4-8(13)7(12)5-6/h3-5H,2H2,1H3,(H,14,15,16).
What are the key properties of ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate?
ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate has a molecular weight of 377.57 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).