ethyl 5-iodo-3-methyltriazole-4-carboxylate

C6H8IN3O2 — CID 90298564

IUPACethyl 5-iodo-3-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1c(I)nnn1C
InChIInChI=1S/C6H8IN3O2/c1-3-12-6(11)4-5(7)8-9-10(4)2/h3H2,1-2H3
InChIKeySGZSFHHLXNEDQS-UHFFFAOYSA-N
MW281.05 g/mol
LogP0.60
Rot. Bonds2

About ethyl 5-iodo-3-methyltriazole-4-carboxylate

ethyl 5-iodo-3-methyltriazole-4-carboxylate (PubChem CID 90298564) has the molecular formula C6H8IN3O2 and a molecular weight of 281.05 g/mol. Its IUPAC name is ethyl 5-iodo-3-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-iodo-3-methyltriazole-4-carboxylate
PubChem CID90298564
Molecular FormulaC6H8IN3O2
Molecular Weight281.05 g/mol
Exact Mass280.97
IUPAC Nameethyl 5-iodo-3-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1c(I)nnn1C
InChIInChI=1S/C6H8IN3O2/c1-3-12-6(11)4-5(7)8-9-10(4)2/h3H2,1-2H3
InChIKeySGZSFHHLXNEDQS-UHFFFAOYSA-N
XLogP0.60
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.05
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-iodo-3-methyltriazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-ethyl-1,3-dimethylpyrazole-5-carboxylate
CID 151322614
ethyl 1,5-dimethyltriazole-4-carboxylate
CID 14969764
diethyl 3-iodopyridazine-4,5-dicarboxylate
CID 11405390
ethyl 5-ethynyl-2,4-dimethylpyrazole-3-carboxylate
CID 155574912
diethyl 1-trimethylsilyltriazole-4,5-dicarboxylate
CID 71368721
ethyl 3-iodopyridazine-4-carboxylate
CID 15882193
ethyl 4-amino-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 125041878
ethyl 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate
CID 52563002
2-ethoxyethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66124995
ethyl 5-methylpyrazolo[3,4-d][1,3,2]dithiazole-6-carboxylate
CID 70378432
diethyl 3-iodo-1-[(1-methylcyclopropyl)methyl]pyrazole-4,5-dicarboxylate
CID 126703724
ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate
CID 24799526

Frequently Asked Questions

What is the IUPAC name of ethyl 5-iodo-3-methyltriazole-4-carboxylate?
The IUPAC name of ethyl 5-iodo-3-methyltriazole-4-carboxylate (CID 90298564) is ethyl 5-iodo-3-methyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 5-iodo-3-methyltriazole-4-carboxylate?
The canonical SMILES for ethyl 5-iodo-3-methyltriazole-4-carboxylate is CCOC(=O)c1c(I)nnn1C.
What is the InChIKey of ethyl 5-iodo-3-methyltriazole-4-carboxylate?
The InChIKey is SGZSFHHLXNEDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8IN3O2/c1-3-12-6(11)4-5(7)8-9-10(4)2/h3H2,1-2H3.
What are the key properties of ethyl 5-iodo-3-methyltriazole-4-carboxylate?
ethyl 5-iodo-3-methyltriazole-4-carboxylate has a molecular weight of 281.05 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-iodo-3-methyltriazole-4-carboxylate is sourced from PubChem (CID 90298564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).