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

C10H14N4O2 — CID 50955630

IUPAC3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Cc2c(C)noc2C)n[nH]c1=O
InChIInChI=1S/C10H14N4O2/c1-4-14-9(11-12-10(14)15)5-8-6(2)13-16-7(8)3/h4-5H2,1-3H3,(H,12,15)
InChIKeyWMJULZVTVKDELT-UHFFFAOYSA-N
MW222.25 g/mol
LogP0.79
Rot. Bonds3

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

3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 50955630) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID50955630
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Cc2c(C)noc2C)n[nH]c1=O
InChIInChI=1S/C10H14N4O2/c1-4-14-9(11-12-10(14)15)5-8-6(2)13-16-7(8)3/h4-5H2,1-3H3,(H,12,15)
InChIKeyWMJULZVTVKDELT-UHFFFAOYSA-N
XLogP0.79
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 50955630) is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Cc2c(C)noc2C)n[nH]c1=O.
What is the InChIKey of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is WMJULZVTVKDELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-4-14-9(11-12-10(14)15)5-8-6(2)13-16-7(8)3/h4-5H2,1-3H3,(H,12,15).
What are the key properties of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 222.25 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50955630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).