ethyl 5-cyclopropyl-1-[(4-iodophenyl)methyl]triazole-4-carboxylate

C15H16IN3O2 — CID 103107051

IUPACethyl 5-cyclopropyl-1-[(4-iodophenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(I)cc2)c1C1CC1
InChIInChI=1S/C15H16IN3O2/c1-2-21-15(20)13-14(11-5-6-11)19(18-17-13)9-10-3-7-12(16)8-4-10/h3-4,7-8,11H,2,5-6,9H2,1H3
InChIKeyZIIPBUOHSZZJBP-UHFFFAOYSA-N
MW397.22 g/mol
LogP2.99
Rot. Bonds5

About ethyl 5-cyclopropyl-1-[(4-iodophenyl)methyl]triazole-4-carboxylate

ethyl 5-cyclopropyl-1-[(4-iodophenyl)methyl]triazole-4-carboxylate (PubChem CID 103107051) has the molecular formula C15H16IN3O2 and a molecular weight of 397.22 g/mol. Its IUPAC name is ethyl 5-cyclopropyl-1-[(4-iodophenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclopropyl-1-[(4-iodophenyl)methyl]triazole-4-carboxylate
PubChem CID103107051
Molecular FormulaC15H16IN3O2
Molecular Weight397.22 g/mol
Exact Mass397.03
IUPAC Nameethyl 5-cyclopropyl-1-[(4-iodophenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(I)cc2)c1C1CC1
InChIInChI=1S/C15H16IN3O2/c1-2-21-15(20)13-14(11-5-6-11)19(18-17-13)9-10-3-7-12(16)8-4-10/h3-4,7-8,11H,2,5-6,9H2,1H3
InChIKeyZIIPBUOHSZZJBP-UHFFFAOYSA-N
XLogP2.99
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.22
LogP ≤ 52.99
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 5-cyclopropyl-1-[(4-iodophenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-cyclopropyl-1-[(4-iodophenyl)methyl]triazole-4-carboxylate (CID 103107051) is ethyl 5-cyclopropyl-1-[(4-iodophenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-cyclopropyl-1-[(4-iodophenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-cyclopropyl-1-[(4-iodophenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(I)cc2)c1C1CC1.
What is the InChIKey of ethyl 5-cyclopropyl-1-[(4-iodophenyl)methyl]triazole-4-carboxylate?
The InChIKey is ZIIPBUOHSZZJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16IN3O2/c1-2-21-15(20)13-14(11-5-6-11)19(18-17-13)9-10-3-7-12(16)8-4-10/h3-4,7-8,11H,2,5-6,9H2,1H3.
What are the key properties of ethyl 5-cyclopropyl-1-[(4-iodophenyl)methyl]triazole-4-carboxylate?
ethyl 5-cyclopropyl-1-[(4-iodophenyl)methyl]triazole-4-carboxylate has a molecular weight of 397.22 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclopropyl-1-[(4-iodophenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 103107051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).