1-(2,6-dichlorophenyl)-5-[(4-iodophenoxy)methyl]-4-propan-2-yltriazole

C18H16Cl2IN3O — CID 66704314

IUPAC1-(2,6-dichlorophenyl)-5-[(4-iodophenoxy)methyl]-4-propan-2-yltriazole
SMILESCC(C)c1nnn(-c2c(Cl)cccc2Cl)c1COc1ccc(I)cc1
InChIInChI=1S/C18H16Cl2IN3O/c1-11(2)17-16(10-25-13-8-6-12(21)7-9-13)24(23-22-17)18-14(19)4-3-5-15(18)20/h3-9,11H,10H2,1-2H3
InChIKeyQWJXSJYZEGFYMN-UHFFFAOYSA-N
MW488.16 g/mol
LogP5.88
Rot. Bonds5

About 1-(2,6-dichlorophenyl)-5-[(4-iodophenoxy)methyl]-4-propan-2-yltriazole

1-(2,6-dichlorophenyl)-5-[(4-iodophenoxy)methyl]-4-propan-2-yltriazole (PubChem CID 66704314) has the molecular formula C18H16Cl2IN3O and a molecular weight of 488.16 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-5-[(4-iodophenoxy)methyl]-4-propan-2-yltriazole.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-5-[(4-iodophenoxy)methyl]-4-propan-2-yltriazole
PubChem CID66704314
Molecular FormulaC18H16Cl2IN3O
Molecular Weight488.16 g/mol
Exact Mass486.97
IUPAC Name1-(2,6-dichlorophenyl)-5-[(4-iodophenoxy)methyl]-4-propan-2-yltriazole
SMILESCC(C)c1nnn(-c2c(Cl)cccc2Cl)c1COc1ccc(I)cc1
InChIInChI=1S/C18H16Cl2IN3O/c1-11(2)17-16(10-25-13-8-6-12(21)7-9-13)24(23-22-17)18-14(19)4-3-5-15(18)20/h3-9,11H,10H2,1-2H3
InChIKeyQWJXSJYZEGFYMN-UHFFFAOYSA-N
XLogP5.88
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.16
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-5-[(4-iodophenoxy)methyl]-4-propan-2-yltriazole?
The IUPAC name of 1-(2,6-dichlorophenyl)-5-[(4-iodophenoxy)methyl]-4-propan-2-yltriazole (CID 66704314) is 1-(2,6-dichlorophenyl)-5-[(4-iodophenoxy)methyl]-4-propan-2-yltriazole.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-5-[(4-iodophenoxy)methyl]-4-propan-2-yltriazole?
The canonical SMILES for 1-(2,6-dichlorophenyl)-5-[(4-iodophenoxy)methyl]-4-propan-2-yltriazole is CC(C)c1nnn(-c2c(Cl)cccc2Cl)c1COc1ccc(I)cc1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-5-[(4-iodophenoxy)methyl]-4-propan-2-yltriazole?
The InChIKey is QWJXSJYZEGFYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2IN3O/c1-11(2)17-16(10-25-13-8-6-12(21)7-9-13)24(23-22-17)18-14(19)4-3-5-15(18)20/h3-9,11H,10H2,1-2H3.
What are the key properties of 1-(2,6-dichlorophenyl)-5-[(4-iodophenoxy)methyl]-4-propan-2-yltriazole?
1-(2,6-dichlorophenyl)-5-[(4-iodophenoxy)methyl]-4-propan-2-yltriazole has a molecular weight of 488.16 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-5-[(4-iodophenoxy)methyl]-4-propan-2-yltriazole is sourced from PubChem (CID 66704314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).