4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1H-1,2,4-triazol-5-one

C12H10N4O2 — CID 10776531

IUPAC4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCc1nc(-c2ccc(-n3cn[nH]c3=O)cc2)co1
InChIInChI=1S/C12H10N4O2/c1-8-14-11(6-18-8)9-2-4-10(5-3-9)16-7-13-15-12(16)17/h2-7H,1H3,(H,15,17)
InChIKeyWNIVTIBZLVFRQQ-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.52
Rot. Bonds2

About 4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1H-1,2,4-triazol-5-one

4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 10776531) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID10776531
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCc1nc(-c2ccc(-n3cn[nH]c3=O)cc2)co1
InChIInChI=1S/C12H10N4O2/c1-8-14-11(6-18-8)9-2-4-10(5-3-9)16-7-13-15-12(16)17/h2-7H,1H3,(H,15,17)
InChIKeyWNIVTIBZLVFRQQ-UHFFFAOYSA-N
XLogP1.52
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1H-1,2,4-triazol-5-one (CID 10776531) is 4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1H-1,2,4-triazol-5-one is Cc1nc(-c2ccc(-n3cn[nH]c3=O)cc2)co1.
What is the InChIKey of 4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is WNIVTIBZLVFRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c1-8-14-11(6-18-8)9-2-4-10(5-3-9)16-7-13-15-12(16)17/h2-7H,1H3,(H,15,17).
What are the key properties of 4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1H-1,2,4-triazol-5-one?
4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 242.24 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 10776531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).