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

C21H20IN3O2 — CID 155517013

IUPAC3-[1-[(4-iodophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCCCc1cn(Cc2ccc(I)cc2)nn1
InChIInChI=1S/C21H20IN3O2/c22-19-11-8-18(9-12-19)15-25-16-20(23-24-25)7-4-14-27-21(26)13-10-17-5-2-1-3-6-17/h1-3,5-6,8-13,16H,4,7,14-15H2/b13-10+
InChIKeyKXQQBITWILFGAT-JLHYYAGUSA-N
MW473.31 g/mol
LogP4.12
Rot. Bonds8

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

3-[1-[(4-iodophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate (PubChem CID 155517013) has the molecular formula C21H20IN3O2 and a molecular weight of 473.31 g/mol. Its IUPAC name is 3-[1-[(4-iodophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name3-[1-[(4-iodophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate
PubChem CID155517013
Molecular FormulaC21H20IN3O2
Molecular Weight473.31 g/mol
Exact Mass473.06
IUPAC Name3-[1-[(4-iodophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCCCc1cn(Cc2ccc(I)cc2)nn1
InChIInChI=1S/C21H20IN3O2/c22-19-11-8-18(9-12-19)15-25-16-20(23-24-25)7-4-14-27-21(26)13-10-17-5-2-1-3-6-17/h1-3,5-6,8-13,16H,4,7,14-15H2/b13-10+
InChIKeyKXQQBITWILFGAT-JLHYYAGUSA-N
XLogP4.12
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.31
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate
CID 155546521
(1-benzyltriazol-4-yl)methyl (E)-3-phenylprop-2-enoate
CID 102443145
(E)-1-[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one
CID 85468959
3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium
CID 58816851
3-[dichloro-[3-[(E)-3-phenylprop-2-enoyl]oxypropyl]-λ4-selanyl]propyl (E)-3-phenylprop-2-enoate
CID 134925812
3-phenylpropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 6234129
5-hydroxypentyl 3-phenylprop-2-enoate
CID 71335867
4-bromobutyl 3-phenylprop-2-enoate
CID 72801384
3-prop-2-enoyloxypropyl 3-phenylprop-2-enoate
CID 70566588
3-(5-phenyltetrazol-2-yl)propyl (E)-3-phenylprop-2-enoate
CID 86902611
2-prop-2-enoyloxyethyl 3-phenylprop-2-enoate
CID 53424506
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-iodophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate?
The IUPAC name of 3-[1-[(4-iodophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate (CID 155517013) is 3-[1-[(4-iodophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 3-[1-[(4-iodophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 3-[1-[(4-iodophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OCCCc1cn(Cc2ccc(I)cc2)nn1.
What is the InChIKey of 3-[1-[(4-iodophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate?
The InChIKey is KXQQBITWILFGAT-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H20IN3O2/c22-19-11-8-18(9-12-19)15-25-16-20(23-24-25)7-4-14-27-21(26)13-10-17-5-2-1-3-6-17/h1-3,5-6,8-13,16H,4,7,14-15H2/b13-10+.
What are the key properties of 3-[1-[(4-iodophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate?
3-[1-[(4-iodophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate has a molecular weight of 473.31 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-iodophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 155517013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).