2-[chloro(phenyl)methyl]-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole

C15H13ClN4O — CID 104669983

IUPAC2-[chloro(phenyl)methyl]-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole
SMILESCc1cc(-c2nnc(C(Cl)c3ccccc3)o2)c(C)nn1
InChIInChI=1S/C15H13ClN4O/c1-9-8-12(10(2)18-17-9)14-19-20-15(21-14)13(16)11-6-4-3-5-7-11/h3-8,13H,1-2H3
InChIKeyJTEDEVLXZPGYML-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.47
Rot. Bonds3

About 2-[chloro(phenyl)methyl]-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole

2-[chloro(phenyl)methyl]-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole (PubChem CID 104669983) has the molecular formula C15H13ClN4O and a molecular weight of 300.75 g/mol. Its IUPAC name is 2-[chloro(phenyl)methyl]-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[chloro(phenyl)methyl]-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole
PubChem CID104669983
Molecular FormulaC15H13ClN4O
Molecular Weight300.75 g/mol
Exact Mass300.08
IUPAC Name2-[chloro(phenyl)methyl]-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole
SMILESCc1cc(-c2nnc(C(Cl)c3ccccc3)o2)c(C)nn1
InChIInChI=1S/C15H13ClN4O/c1-9-8-12(10(2)18-17-9)14-19-20-15(21-14)13(16)11-6-4-3-5-7-11/h3-8,13H,1-2H3
InChIKeyJTEDEVLXZPGYML-UHFFFAOYSA-N
XLogP3.47
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[chloro(phenyl)methyl]-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[chloro(phenyl)methyl]-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole (CID 104669983) is 2-[chloro(phenyl)methyl]-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[chloro(phenyl)methyl]-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[chloro(phenyl)methyl]-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole is Cc1cc(-c2nnc(C(Cl)c3ccccc3)o2)c(C)nn1.
What is the InChIKey of 2-[chloro(phenyl)methyl]-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole?
The InChIKey is JTEDEVLXZPGYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O/c1-9-8-12(10(2)18-17-9)14-19-20-15(21-14)13(16)11-6-4-3-5-7-11/h3-8,13H,1-2H3.
What are the key properties of 2-[chloro(phenyl)methyl]-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole?
2-[chloro(phenyl)methyl]-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole has a molecular weight of 300.75 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(phenyl)methyl]-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 104669983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).