1-benzyl-5-iodo-4-[(4-methoxyphenoxy)methyl]triazole

C17H16IN3O2 — CID 102167893

IUPAC1-benzyl-5-iodo-4-[(4-methoxyphenoxy)methyl]triazole
SMILESCOc1ccc(OCc2nnn(Cc3ccccc3)c2I)cc1
InChIInChI=1S/C17H16IN3O2/c1-22-14-7-9-15(10-8-14)23-12-16-17(18)21(20-19-16)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyYJVAVUVHOUZLLT-UHFFFAOYSA-N
MW421.24 g/mol
LogP3.52
Rot. Bonds6

About 1-benzyl-5-iodo-4-[(4-methoxyphenoxy)methyl]triazole

1-benzyl-5-iodo-4-[(4-methoxyphenoxy)methyl]triazole (PubChem CID 102167893) has the molecular formula C17H16IN3O2 and a molecular weight of 421.24 g/mol. Its IUPAC name is 1-benzyl-5-iodo-4-[(4-methoxyphenoxy)methyl]triazole.

Molecular Properties

Compound Name1-benzyl-5-iodo-4-[(4-methoxyphenoxy)methyl]triazole
PubChem CID102167893
Molecular FormulaC17H16IN3O2
Molecular Weight421.24 g/mol
Exact Mass421.03
IUPAC Name1-benzyl-5-iodo-4-[(4-methoxyphenoxy)methyl]triazole
SMILESCOc1ccc(OCc2nnn(Cc3ccccc3)c2I)cc1
InChIInChI=1S/C17H16IN3O2/c1-22-14-7-9-15(10-8-14)23-12-16-17(18)21(20-19-16)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyYJVAVUVHOUZLLT-UHFFFAOYSA-N
XLogP3.52
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-1-[(4-methoxyphenyl)methyl]-4-phenyltriazole
CID 163323695
5-iodo-1-[(4-methoxyphenyl)methyl]-4-pent-4-enyltriazole
CID 90091461
ethyl 5-[(1-benzyl-5-iodotriazol-4-yl)methoxy]-1,2-dimethylindole-3-carboxylate
CID 134853353
1-benzyl-5-chloro-4-(4-methoxyphenyl)triazole
CID 72701213
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
[1-benzyl-5-(4-methoxyphenyl)triazol-4-yl] thiocyanate
CID 172820284
1-benzyl-4-(4-methoxyphenyl)triazole
CID 159416522
1-benzyl-5-(tert-butyldisulfanyl)-4-(4-methoxyphenyl)triazole
CID 154630231
5-benzylsulfanyl-4-[(4-chlorophenoxy)methyl]-1-methyltriazole
CID 118985357
1-[(4-methoxyphenyl)methyl]-4-phenyltetrazol-5-one
CID 16579069
[1-[(4-methoxyphenyl)methyl]-5-phenyltriazol-4-yl] thiocyanate
CID 172809587
2,6-bis(4-methoxyphenyl)-4-(4-phenylmethoxyphenyl)pyridine
CID 132564654

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-iodo-4-[(4-methoxyphenoxy)methyl]triazole?
The IUPAC name of 1-benzyl-5-iodo-4-[(4-methoxyphenoxy)methyl]triazole (CID 102167893) is 1-benzyl-5-iodo-4-[(4-methoxyphenoxy)methyl]triazole.
What is the SMILES notation for 1-benzyl-5-iodo-4-[(4-methoxyphenoxy)methyl]triazole?
The canonical SMILES for 1-benzyl-5-iodo-4-[(4-methoxyphenoxy)methyl]triazole is COc1ccc(OCc2nnn(Cc3ccccc3)c2I)cc1.
What is the InChIKey of 1-benzyl-5-iodo-4-[(4-methoxyphenoxy)methyl]triazole?
The InChIKey is YJVAVUVHOUZLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16IN3O2/c1-22-14-7-9-15(10-8-14)23-12-16-17(18)21(20-19-16)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3.
What are the key properties of 1-benzyl-5-iodo-4-[(4-methoxyphenoxy)methyl]triazole?
1-benzyl-5-iodo-4-[(4-methoxyphenoxy)methyl]triazole has a molecular weight of 421.24 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-iodo-4-[(4-methoxyphenoxy)methyl]triazole is sourced from PubChem (CID 102167893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).