5-iodo-1-[(4-methoxyphenyl)methyl]-4-phenyltriazole

C16H14IN3O — CID 163323695

IUPAC5-iodo-1-[(4-methoxyphenyl)methyl]-4-phenyltriazole
SMILESCOc1ccc(Cn2nnc(-c3ccccc3)c2I)cc1
InChIInChI=1S/C16H14IN3O/c1-21-14-9-7-12(8-10-14)11-20-16(17)15(18-19-20)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyUADHIDVIMPKTLG-UHFFFAOYSA-N
MW391.21 g/mol
LogP3.61
Rot. Bonds4

About 5-iodo-1-[(4-methoxyphenyl)methyl]-4-phenyltriazole

5-iodo-1-[(4-methoxyphenyl)methyl]-4-phenyltriazole (PubChem CID 163323695) has the molecular formula C16H14IN3O and a molecular weight of 391.21 g/mol. Its IUPAC name is 5-iodo-1-[(4-methoxyphenyl)methyl]-4-phenyltriazole.

Molecular Properties

Compound Name5-iodo-1-[(4-methoxyphenyl)methyl]-4-phenyltriazole
PubChem CID163323695
Molecular FormulaC16H14IN3O
Molecular Weight391.21 g/mol
Exact Mass391.02
IUPAC Name5-iodo-1-[(4-methoxyphenyl)methyl]-4-phenyltriazole
SMILESCOc1ccc(Cn2nnc(-c3ccccc3)c2I)cc1
InChIInChI=1S/C16H14IN3O/c1-21-14-9-7-12(8-10-14)11-20-16(17)15(18-19-20)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyUADHIDVIMPKTLG-UHFFFAOYSA-N
XLogP3.61
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-5-chloro-4-(4-methoxyphenyl)triazole
CID 72701213
1-benzyl-5-iodo-4-[(4-methoxyphenoxy)methyl]triazole
CID 102167893
1-benzyl-5-(tert-butyldisulfanyl)-4-(4-methoxyphenyl)triazole
CID 154630231
[1-[(4-methoxyphenyl)methyl]-5-phenyltriazol-4-yl] thiocyanate
CID 172809587
5-bromo-4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]triazole
CID 166068450
5-iodo-1-[(4-methoxyphenyl)methyl]-4-pent-4-enyltriazole
CID 90091461
4-[5-iodo-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[1-(2-naphthalen-1-ylethyl)imidazol-4-yl]pyridine
CID 121282962
5-iodo-4-phenyl-1-[1,1,2,2-tetrafluoro-2-(4-methoxyphenoxy)ethyl]triazole
CID 139192978
5-hydroxy-2-[(4-methoxyphenyl)methyl]-6-phenylpyridazin-3-one
CID 123582637
4-[(1S)-1-[[3-[(4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155528854
1-[(4-methoxyphenyl)methyl]-4-phenyltetrazol-5-one
CID 16579069
2-[(4-methoxyphenyl)methyl]benzotriazole
CID 3828598

Frequently Asked Questions

What is the IUPAC name of 5-iodo-1-[(4-methoxyphenyl)methyl]-4-phenyltriazole?
The IUPAC name of 5-iodo-1-[(4-methoxyphenyl)methyl]-4-phenyltriazole (CID 163323695) is 5-iodo-1-[(4-methoxyphenyl)methyl]-4-phenyltriazole.
What is the SMILES notation for 5-iodo-1-[(4-methoxyphenyl)methyl]-4-phenyltriazole?
The canonical SMILES for 5-iodo-1-[(4-methoxyphenyl)methyl]-4-phenyltriazole is COc1ccc(Cn2nnc(-c3ccccc3)c2I)cc1.
What is the InChIKey of 5-iodo-1-[(4-methoxyphenyl)methyl]-4-phenyltriazole?
The InChIKey is UADHIDVIMPKTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14IN3O/c1-21-14-9-7-12(8-10-14)11-20-16(17)15(18-19-20)13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of 5-iodo-1-[(4-methoxyphenyl)methyl]-4-phenyltriazole?
5-iodo-1-[(4-methoxyphenyl)methyl]-4-phenyltriazole has a molecular weight of 391.21 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-[(4-methoxyphenyl)methyl]-4-phenyltriazole is sourced from PubChem (CID 163323695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).