[1-[(4-iodophenyl)methyl]triazol-4-yl]methyl (E)-3-phenylprop-2-enoate

C19H16IN3O2 — CID 155518200

IUPAC[1-[(4-iodophenyl)methyl]triazol-4-yl]methyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCc1cn(Cc2ccc(I)cc2)nn1
InChIInChI=1S/C19H16IN3O2/c20-17-9-6-16(7-10-17)12-23-13-18(21-22-23)14-25-19(24)11-8-15-4-2-1-3-5-15/h1-11,13H,12,14H2/b11-8+
InChIKeyUYIVYWMGQIERSZ-DHZHZOJOSA-N
MW445.26 g/mol
LogP3.69
Rot. Bonds6

About [1-[(4-iodophenyl)methyl]triazol-4-yl]methyl (E)-3-phenylprop-2-enoate

[1-[(4-iodophenyl)methyl]triazol-4-yl]methyl (E)-3-phenylprop-2-enoate (PubChem CID 155518200) has the molecular formula C19H16IN3O2 and a molecular weight of 445.26 g/mol. Its IUPAC name is [1-[(4-iodophenyl)methyl]triazol-4-yl]methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[1-[(4-iodophenyl)methyl]triazol-4-yl]methyl (E)-3-phenylprop-2-enoate
PubChem CID155518200
Molecular FormulaC19H16IN3O2
Molecular Weight445.26 g/mol
Exact Mass445.03
IUPAC Name[1-[(4-iodophenyl)methyl]triazol-4-yl]methyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCc1cn(Cc2ccc(I)cc2)nn1
InChIInChI=1S/C19H16IN3O2/c20-17-9-6-16(7-10-17)12-23-13-18(21-22-23)14-25-19(24)11-8-15-4-2-1-3-5-15/h1-11,13H,12,14H2/b11-8+
InChIKeyUYIVYWMGQIERSZ-DHZHZOJOSA-N
XLogP3.69
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.26
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-iodophenyl)methyl]triazol-4-yl]methyl (E)-3-phenylprop-2-enoate?
The IUPAC name of [1-[(4-iodophenyl)methyl]triazol-4-yl]methyl (E)-3-phenylprop-2-enoate (CID 155518200) is [1-[(4-iodophenyl)methyl]triazol-4-yl]methyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [1-[(4-iodophenyl)methyl]triazol-4-yl]methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for [1-[(4-iodophenyl)methyl]triazol-4-yl]methyl (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OCc1cn(Cc2ccc(I)cc2)nn1.
What is the InChIKey of [1-[(4-iodophenyl)methyl]triazol-4-yl]methyl (E)-3-phenylprop-2-enoate?
The InChIKey is UYIVYWMGQIERSZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H16IN3O2/c20-17-9-6-16(7-10-17)12-23-13-18(21-22-23)14-25-19(24)11-8-15-4-2-1-3-5-15/h1-11,13H,12,14H2/b11-8+.
What are the key properties of [1-[(4-iodophenyl)methyl]triazol-4-yl]methyl (E)-3-phenylprop-2-enoate?
[1-[(4-iodophenyl)methyl]triazol-4-yl]methyl (E)-3-phenylprop-2-enoate has a molecular weight of 445.26 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-iodophenyl)methyl]triazol-4-yl]methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 155518200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).