4-(3,5-dimethylphenoxy)-3-iodo-6-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-pyridin-2-one

C17H17IN4O2 — CID 44596456

IUPAC4-(3,5-dimethylphenoxy)-3-iodo-6-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-pyridin-2-one
SMILESCc1cc(C)cc(Oc2c(Cn3cncn3)c(C)[nH]c(=O)c2I)c1
InChIInChI=1S/C17H17IN4O2/c1-10-4-11(2)6-13(5-10)24-16-14(7-22-9-19-8-20-22)12(3)21-17(23)15(16)18/h4-6,8-9H,7H2,1-3H3,(H,21,23)
InChIKeyBIAVNIURXUSJSX-UHFFFAOYSA-N
MW436.25 g/mol
LogP3.34
Rot. Bonds4

About 4-(3,5-dimethylphenoxy)-3-iodo-6-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-pyridin-2-one

4-(3,5-dimethylphenoxy)-3-iodo-6-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-pyridin-2-one (PubChem CID 44596456) has the molecular formula C17H17IN4O2 and a molecular weight of 436.25 g/mol. Its IUPAC name is 4-(3,5-dimethylphenoxy)-3-iodo-6-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(3,5-dimethylphenoxy)-3-iodo-6-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-pyridin-2-one
PubChem CID44596456
Molecular FormulaC17H17IN4O2
Molecular Weight436.25 g/mol
Exact Mass436.04
IUPAC Name4-(3,5-dimethylphenoxy)-3-iodo-6-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-pyridin-2-one
SMILESCc1cc(C)cc(Oc2c(Cn3cncn3)c(C)[nH]c(=O)c2I)c1
InChIInChI=1S/C17H17IN4O2/c1-10-4-11(2)6-13(5-10)24-16-14(7-22-9-19-8-20-22)12(3)21-17(23)15(16)18/h4-6,8-9H,7H2,1-3H3,(H,21,23)
InChIKeyBIAVNIURXUSJSX-UHFFFAOYSA-N
XLogP3.34
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.25
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenoxy)-3-iodo-6-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-pyridin-2-one?
The IUPAC name of 4-(3,5-dimethylphenoxy)-3-iodo-6-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-pyridin-2-one (CID 44596456) is 4-(3,5-dimethylphenoxy)-3-iodo-6-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-pyridin-2-one.
What is the SMILES notation for 4-(3,5-dimethylphenoxy)-3-iodo-6-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-pyridin-2-one?
The canonical SMILES for 4-(3,5-dimethylphenoxy)-3-iodo-6-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-pyridin-2-one is Cc1cc(C)cc(Oc2c(Cn3cncn3)c(C)[nH]c(=O)c2I)c1.
What is the InChIKey of 4-(3,5-dimethylphenoxy)-3-iodo-6-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-pyridin-2-one?
The InChIKey is BIAVNIURXUSJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN4O2/c1-10-4-11(2)6-13(5-10)24-16-14(7-22-9-19-8-20-22)12(3)21-17(23)15(16)18/h4-6,8-9H,7H2,1-3H3,(H,21,23).
What are the key properties of 4-(3,5-dimethylphenoxy)-3-iodo-6-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-pyridin-2-one?
4-(3,5-dimethylphenoxy)-3-iodo-6-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-pyridin-2-one has a molecular weight of 436.25 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenoxy)-3-iodo-6-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-pyridin-2-one is sourced from PubChem (CID 44596456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).