benzyl 1-iodotriazole-4-carboxylate

C10H8IN3O2 — CID 155038216

IUPACbenzyl 1-iodotriazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1cn(I)nn1
InChIInChI=1S/C10H8IN3O2/c11-14-6-9(12-13-14)10(15)16-7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyVUPQBBALYMUYPU-UHFFFAOYSA-N
MW329.10 g/mol
LogP1.83
Rot. Bonds3

About benzyl 1-iodotriazole-4-carboxylate

benzyl 1-iodotriazole-4-carboxylate (PubChem CID 155038216) has the molecular formula C10H8IN3O2 and a molecular weight of 329.10 g/mol. Its IUPAC name is benzyl 1-iodotriazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-iodotriazole-4-carboxylate
PubChem CID155038216
Molecular FormulaC10H8IN3O2
Molecular Weight329.10 g/mol
Exact Mass328.97
IUPAC Namebenzyl 1-iodotriazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1cn(I)nn1
InChIInChI=1S/C10H8IN3O2/c11-14-6-9(12-13-14)10(15)16-7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyVUPQBBALYMUYPU-UHFFFAOYSA-N
XLogP1.83
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.10
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl 1-iodotriazole-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

benzyl 1-[bis(4-phenylmethoxycarbonyltriazol-1-yl)methyl]triazole-4-carboxylate
CID 139186683
dibenzyl 1-methylimidazole-2,4-dicarboxylate
CID 139429649
benzyl 1-bromoimidazole-4-carboxylate;hydrochloride
CID 174764433
2-oxopropyl 1-benzyltriazole-4-carboxylate
CID 55640927
benzyl 1-(2-aminoethyl)imidazole-4-carboxylate
CID 107499261
benzyl 2-bromo-1-methylimidazole-4-carboxylate
CID 70980972
benzyl benzoate
CID 2345
(4-iodophenyl)methyl 1-propyltriazole-4-carboxylate
CID 167918078
benzyl 2-iodo-1,3-thiazole-4-carboxylate
CID 167095055
benzyl acetate;carbamic acid
CID 159542161
cyanomethyl 1-benzyltriazole-4-carboxylate
CID 31027649
benzyl carbamate;heptahydrochloride
CID 141351835

Frequently Asked Questions

What is the IUPAC name of benzyl 1-iodotriazole-4-carboxylate?
The IUPAC name of benzyl 1-iodotriazole-4-carboxylate (CID 155038216) is benzyl 1-iodotriazole-4-carboxylate.
What is the SMILES notation for benzyl 1-iodotriazole-4-carboxylate?
The canonical SMILES for benzyl 1-iodotriazole-4-carboxylate is O=C(OCc1ccccc1)c1cn(I)nn1.
What is the InChIKey of benzyl 1-iodotriazole-4-carboxylate?
The InChIKey is VUPQBBALYMUYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8IN3O2/c11-14-6-9(12-13-14)10(15)16-7-8-4-2-1-3-5-8/h1-6H,7H2.
What are the key properties of benzyl 1-iodotriazole-4-carboxylate?
benzyl 1-iodotriazole-4-carboxylate has a molecular weight of 329.10 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-iodotriazole-4-carboxylate is sourced from PubChem (CID 155038216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).