1-(2,6-dimethylphenyl)-5-iodo-4-phenyltriazole

C16H14IN3 — CID 134853035

IUPAC1-(2,6-dimethylphenyl)-5-iodo-4-phenyltriazole
SMILESCc1cccc(C)c1-n1nnc(-c2ccccc2)c1I
InChIInChI=1S/C16H14IN3/c1-11-7-6-8-12(2)15(11)20-16(17)14(18-19-20)13-9-4-3-5-10-13/h3-10H,1-2H3
InChIKeyXVUMDEDAVFWLRS-UHFFFAOYSA-N
MW375.21 g/mol
LogP4.16
Rot. Bonds2

About 1-(2,6-dimethylphenyl)-5-iodo-4-phenyltriazole

1-(2,6-dimethylphenyl)-5-iodo-4-phenyltriazole (PubChem CID 134853035) has the molecular formula C16H14IN3 and a molecular weight of 375.21 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-5-iodo-4-phenyltriazole.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-5-iodo-4-phenyltriazole
PubChem CID134853035
Molecular FormulaC16H14IN3
Molecular Weight375.21 g/mol
Exact Mass375.02
IUPAC Name1-(2,6-dimethylphenyl)-5-iodo-4-phenyltriazole
SMILESCc1cccc(C)c1-n1nnc(-c2ccccc2)c1I
InChIInChI=1S/C16H14IN3/c1-11-7-6-8-12(2)15(11)20-16(17)14(18-19-20)13-9-4-3-5-10-13/h3-10H,1-2H3
InChIKeyXVUMDEDAVFWLRS-UHFFFAOYSA-N
XLogP4.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-dimethylphenyl)-5-iodo-4-phenyltriazole?
The IUPAC name of 1-(2,6-dimethylphenyl)-5-iodo-4-phenyltriazole (CID 134853035) is 1-(2,6-dimethylphenyl)-5-iodo-4-phenyltriazole.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-5-iodo-4-phenyltriazole?
The canonical SMILES for 1-(2,6-dimethylphenyl)-5-iodo-4-phenyltriazole is Cc1cccc(C)c1-n1nnc(-c2ccccc2)c1I.
What is the InChIKey of 1-(2,6-dimethylphenyl)-5-iodo-4-phenyltriazole?
The InChIKey is XVUMDEDAVFWLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14IN3/c1-11-7-6-8-12(2)15(11)20-16(17)14(18-19-20)13-9-4-3-5-10-13/h3-10H,1-2H3.
What are the key properties of 1-(2,6-dimethylphenyl)-5-iodo-4-phenyltriazole?
1-(2,6-dimethylphenyl)-5-iodo-4-phenyltriazole has a molecular weight of 375.21 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-5-iodo-4-phenyltriazole is sourced from PubChem (CID 134853035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).