4-ethyl-2-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one

C15H27N3O4 — CID 129340316

IUPAC4-ethyl-2-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2OCC[C@H]2C)nn(C[C@H](O)COC(C)C)c1=O
InChIInChI=1S/C15H27N3O4/c1-5-17-14(13-11(4)6-7-21-13)16-18(15(17)20)8-12(19)9-22-10(2)3/h10-13,19H,5-9H2,1-4H3/t11-,12+,13+/m1/s1
InChIKeyPUELESBBAXZUEK-AGIUHOORSA-N
MW313.40 g/mol
LogP0.95
Rot. Bonds7

About 4-ethyl-2-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one

4-ethyl-2-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one (PubChem CID 129340316) has the molecular formula C15H27N3O4 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-ethyl-2-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
PubChem CID129340316
Molecular FormulaC15H27N3O4
Molecular Weight313.40 g/mol
Exact Mass313.20
IUPAC Name4-ethyl-2-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2OCC[C@H]2C)nn(C[C@H](O)COC(C)C)c1=O
InChIInChI=1S/C15H27N3O4/c1-5-17-14(13-11(4)6-7-21-13)16-18(15(17)20)8-12(19)9-22-10(2)3/h10-13,19H,5-9H2,1-4H3/t11-,12+,13+/m1/s1
InChIKeyPUELESBBAXZUEK-AGIUHOORSA-N
XLogP0.95
TPSA78.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one (CID 129340316) is 4-ethyl-2-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one is CCn1c([C@H]2OCC[C@H]2C)nn(C[C@H](O)COC(C)C)c1=O.
What is the InChIKey of 4-ethyl-2-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one?
The InChIKey is PUELESBBAXZUEK-AGIUHOORSA-N. The full InChI is InChI=1S/C15H27N3O4/c1-5-17-14(13-11(4)6-7-21-13)16-18(15(17)20)8-12(19)9-22-10(2)3/h10-13,19H,5-9H2,1-4H3/t11-,12+,13+/m1/s1.
What are the key properties of 4-ethyl-2-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one?
4-ethyl-2-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one has a molecular weight of 313.40 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 129340316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).