4-ethyl-2-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one

C14H20N4O3 — CID 128996364

IUPAC4-ethyl-2-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2OCC[C@H]2C)nn(Cc2ncc(C)o2)c1=O
InChIInChI=1S/C14H20N4O3/c1-4-17-13(12-9(2)5-6-20-12)16-18(14(17)19)8-11-15-7-10(3)21-11/h7,9,12H,4-6,8H2,1-3H3/t9-,12+/m1/s1
InChIKeyRKEAJSWZURWPLD-SKDRFNHKSA-N
MW292.34 g/mol
LogP1.51
Rot. Bonds4

About 4-ethyl-2-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one

4-ethyl-2-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one (PubChem CID 128996364) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-ethyl-2-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
PubChem CID128996364
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name4-ethyl-2-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2OCC[C@H]2C)nn(Cc2ncc(C)o2)c1=O
InChIInChI=1S/C14H20N4O3/c1-4-17-13(12-9(2)5-6-20-12)16-18(14(17)19)8-11-15-7-10(3)21-11/h7,9,12H,4-6,8H2,1-3H3/t9-,12+/m1/s1
InChIKeyRKEAJSWZURWPLD-SKDRFNHKSA-N
XLogP1.51
TPSA75.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
CID 129007192
4-ethyl-2-(3-hydroxypropyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
CID 129002523
2-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
CID 154753535
4-ethyl-2-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
CID 129336229
4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]-1,2,4-triazol-3-one
CID 129001416
2-[4-ethyl-3-[(2S,3R)-3-methyloxolan-2-yl]-5-oxo-1,2,4-triazol-1-yl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide
CID 128995944
2-[4-ethyl-3-[(2S,3R)-3-methyloxolan-2-yl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide
CID 129003617
2-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
CID 129007225
4-ethyl-5-piperidin-4-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one;hydrochloride
CID 154889711
4-ethyl-5-[(2S,3S)-3-phenyloxolan-2-yl]-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazol-3-one
CID 129007256
3-methyl-1-[(5-methyl-1,3-oxazol-2-yl)methyl]-1,4-diazepane-2,5-dione
CID 114180954
3-amino-1-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrrolidin-2-one
CID 106373170

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one (CID 128996364) is 4-ethyl-2-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one is CCn1c([C@H]2OCC[C@H]2C)nn(Cc2ncc(C)o2)c1=O.
What is the InChIKey of 4-ethyl-2-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one?
The InChIKey is RKEAJSWZURWPLD-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-4-17-13(12-9(2)5-6-20-12)16-18(14(17)19)8-11-15-7-10(3)21-11/h7,9,12H,4-6,8H2,1-3H3/t9-,12+/m1/s1.
What are the key properties of 4-ethyl-2-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one?
4-ethyl-2-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one has a molecular weight of 292.34 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 128996364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).