4,5-dimethyl-2-(4-methylphthalazin-1-yl)sulfanyl-1,3-oxazole

C14H13N3OS — CID 24656800

IUPAC4,5-dimethyl-2-(4-methylphthalazin-1-yl)sulfanyl-1,3-oxazole
SMILESCc1nc(Sc2nnc(C)c3ccccc23)oc1C
InChIInChI=1S/C14H13N3OS/c1-8-10(3)18-14(15-8)19-13-12-7-5-4-6-11(12)9(2)16-17-13/h4-7H,1-3H3
InChIKeyYCCPLGLVWZTGSB-UHFFFAOYSA-N
MW271.35 g/mol
LogP3.69
Rot. Bonds2

About 4,5-dimethyl-2-(4-methylphthalazin-1-yl)sulfanyl-1,3-oxazole

4,5-dimethyl-2-(4-methylphthalazin-1-yl)sulfanyl-1,3-oxazole (PubChem CID 24656800) has the molecular formula C14H13N3OS and a molecular weight of 271.35 g/mol. Its IUPAC name is 4,5-dimethyl-2-(4-methylphthalazin-1-yl)sulfanyl-1,3-oxazole.

Molecular Properties

Compound Name4,5-dimethyl-2-(4-methylphthalazin-1-yl)sulfanyl-1,3-oxazole
PubChem CID24656800
Molecular FormulaC14H13N3OS
Molecular Weight271.35 g/mol
Exact Mass271.08
IUPAC Name4,5-dimethyl-2-(4-methylphthalazin-1-yl)sulfanyl-1,3-oxazole
SMILESCc1nc(Sc2nnc(C)c3ccccc23)oc1C
InChIInChI=1S/C14H13N3OS/c1-8-10(3)18-14(15-8)19-13-12-7-5-4-6-11(12)9(2)16-17-13/h4-7H,1-3H3
InChIKeyYCCPLGLVWZTGSB-UHFFFAOYSA-N
XLogP3.69
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(4-methylphthalazin-1-yl)sulfanyl-1,3-oxazole?
The IUPAC name of 4,5-dimethyl-2-(4-methylphthalazin-1-yl)sulfanyl-1,3-oxazole (CID 24656800) is 4,5-dimethyl-2-(4-methylphthalazin-1-yl)sulfanyl-1,3-oxazole.
What is the SMILES notation for 4,5-dimethyl-2-(4-methylphthalazin-1-yl)sulfanyl-1,3-oxazole?
The canonical SMILES for 4,5-dimethyl-2-(4-methylphthalazin-1-yl)sulfanyl-1,3-oxazole is Cc1nc(Sc2nnc(C)c3ccccc23)oc1C.
What is the InChIKey of 4,5-dimethyl-2-(4-methylphthalazin-1-yl)sulfanyl-1,3-oxazole?
The InChIKey is YCCPLGLVWZTGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-8-10(3)18-14(15-8)19-13-12-7-5-4-6-11(12)9(2)16-17-13/h4-7H,1-3H3.
What are the key properties of 4,5-dimethyl-2-(4-methylphthalazin-1-yl)sulfanyl-1,3-oxazole?
4,5-dimethyl-2-(4-methylphthalazin-1-yl)sulfanyl-1,3-oxazole has a molecular weight of 271.35 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(4-methylphthalazin-1-yl)sulfanyl-1,3-oxazole is sourced from PubChem (CID 24656800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).