2-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one

C12H14N4O2 — CID 72919858

IUPAC2-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCCC1=NOC(Cn2ncn3cccc3c2=O)C1
InChIInChI=1S/C12H14N4O2/c1-2-9-6-10(18-14-9)7-16-12(17)11-4-3-5-15(11)8-13-16/h3-5,8,10H,2,6-7H2,1H3
InChIKeyLRFOGAURHLEMEA-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.05
Rot. Bonds3

About 2-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one

2-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one (PubChem CID 72919858) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one.

Molecular Properties

Compound Name2-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
PubChem CID72919858
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name2-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCCC1=NOC(Cn2ncn3cccc3c2=O)C1
InChIInChI=1S/C12H14N4O2/c1-2-9-6-10(18-14-9)7-16-12(17)11-4-3-5-15(11)8-13-16/h3-5,8,10H,2,6-7H2,1H3
InChIKeyLRFOGAURHLEMEA-UHFFFAOYSA-N
XLogP1.05
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one?
The IUPAC name of 2-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one (CID 72919858) is 2-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one.
What is the SMILES notation for 2-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one?
The canonical SMILES for 2-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one is CCC1=NOC(Cn2ncn3cccc3c2=O)C1.
What is the InChIKey of 2-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one?
The InChIKey is LRFOGAURHLEMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-2-9-6-10(18-14-9)7-16-12(17)11-4-3-5-15(11)8-13-16/h3-5,8,10H,2,6-7H2,1H3.
What are the key properties of 2-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one?
2-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one has a molecular weight of 246.27 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one is sourced from PubChem (CID 72919858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).