5-(3,5-diiodophenyl)-2-[(4-methoxyphenyl)methyl]tetrazole

C15H12I2N4O — CID 139773840

IUPAC5-(3,5-diiodophenyl)-2-[(4-methoxyphenyl)methyl]tetrazole
SMILESCOc1ccc(Cn2nnc(-c3cc(I)cc(I)c3)n2)cc1
InChIInChI=1S/C15H12I2N4O/c1-22-14-4-2-10(3-5-14)9-21-19-15(18-20-21)11-6-12(16)8-13(17)7-11/h2-8H,9H2,1H3
InChIKeyBYIOJVGDAFYVAH-UHFFFAOYSA-N
MW518.10 g/mol
LogP3.61
Rot. Bonds4

About 5-(3,5-diiodophenyl)-2-[(4-methoxyphenyl)methyl]tetrazole

5-(3,5-diiodophenyl)-2-[(4-methoxyphenyl)methyl]tetrazole (PubChem CID 139773840) has the molecular formula C15H12I2N4O and a molecular weight of 518.10 g/mol. Its IUPAC name is 5-(3,5-diiodophenyl)-2-[(4-methoxyphenyl)methyl]tetrazole.

Molecular Properties

Compound Name5-(3,5-diiodophenyl)-2-[(4-methoxyphenyl)methyl]tetrazole
PubChem CID139773840
Molecular FormulaC15H12I2N4O
Molecular Weight518.10 g/mol
Exact Mass517.91
IUPAC Name5-(3,5-diiodophenyl)-2-[(4-methoxyphenyl)methyl]tetrazole
SMILESCOc1ccc(Cn2nnc(-c3cc(I)cc(I)c3)n2)cc1
InChIInChI=1S/C15H12I2N4O/c1-22-14-4-2-10(3-5-14)9-21-19-15(18-20-21)11-6-12(16)8-13(17)7-11/h2-8H,9H2,1H3
InChIKeyBYIOJVGDAFYVAH-UHFFFAOYSA-N
XLogP3.61
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.10
LogP ≤ 53.61
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

3-bromo-5-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyridine
CID 139773721
5-(3-ethynylphenyl)-2-[(4-methoxyphenyl)methyl]tetrazole
CID 139773547
5-[1-(2,4-dichlorophenyl)-3-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole
CID 90033989
5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole
CID 90021371
5-[1-(2-chlorophenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole
CID 90029127
5-(5-bromo-1-ethylpyrazol-4-yl)-2-[(4-methoxyphenyl)methyl]tetrazole
CID 90021074
2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]cyclopentene-1-carboxylic acid
CID 139773742
2-[(4-methoxyphenyl)methyl]benzotriazole
CID 3828598
5-[5-bromo-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole
CID 90029730
2-[5-[4-[[5-(4-chlorophenyl)tetrazol-2-yl]methyl]phenyl]tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 1448588
3-iodo-1-[(4-methoxyphenyl)methyl]pyrazole
CID 122574019
N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
CID 145220091

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-diiodophenyl)-2-[(4-methoxyphenyl)methyl]tetrazole?
The IUPAC name of 5-(3,5-diiodophenyl)-2-[(4-methoxyphenyl)methyl]tetrazole (CID 139773840) is 5-(3,5-diiodophenyl)-2-[(4-methoxyphenyl)methyl]tetrazole.
What is the SMILES notation for 5-(3,5-diiodophenyl)-2-[(4-methoxyphenyl)methyl]tetrazole?
The canonical SMILES for 5-(3,5-diiodophenyl)-2-[(4-methoxyphenyl)methyl]tetrazole is COc1ccc(Cn2nnc(-c3cc(I)cc(I)c3)n2)cc1.
What is the InChIKey of 5-(3,5-diiodophenyl)-2-[(4-methoxyphenyl)methyl]tetrazole?
The InChIKey is BYIOJVGDAFYVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12I2N4O/c1-22-14-4-2-10(3-5-14)9-21-19-15(18-20-21)11-6-12(16)8-13(17)7-11/h2-8H,9H2,1H3.
What are the key properties of 5-(3,5-diiodophenyl)-2-[(4-methoxyphenyl)methyl]tetrazole?
5-(3,5-diiodophenyl)-2-[(4-methoxyphenyl)methyl]tetrazole has a molecular weight of 518.10 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-diiodophenyl)-2-[(4-methoxyphenyl)methyl]tetrazole is sourced from PubChem (CID 139773840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).