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

C14H25N3O2 — CID 129003628

IUPAC4-ethyl-2-(3-methylbutyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2OCC[C@H]2C)nn(CCC(C)C)c1=O
InChIInChI=1S/C14H25N3O2/c1-5-16-13(12-11(4)7-9-19-12)15-17(14(16)18)8-6-10(2)3/h10-12H,5-9H2,1-4H3/t11-,12+/m1/s1
InChIKeyUTRUIXDKTQVDEA-NEPJUHHUSA-N
MW267.37 g/mol
LogP2.21
Rot. Bonds5

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

4-ethyl-2-(3-methylbutyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one (PubChem CID 129003628) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 4-ethyl-2-(3-methylbutyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-(3-methylbutyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
PubChem CID129003628
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name4-ethyl-2-(3-methylbutyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2OCC[C@H]2C)nn(CCC(C)C)c1=O
InChIInChI=1S/C14H25N3O2/c1-5-16-13(12-11(4)7-9-19-12)15-17(14(16)18)8-6-10(2)3/h10-12H,5-9H2,1-4H3/t11-,12+/m1/s1
InChIKeyUTRUIXDKTQVDEA-NEPJUHHUSA-N
XLogP2.21
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(3-methylbutyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-(3-methylbutyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one (CID 129003628) is 4-ethyl-2-(3-methylbutyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-(3-methylbutyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-(3-methylbutyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one is CCn1c([C@H]2OCC[C@H]2C)nn(CCC(C)C)c1=O.
What is the InChIKey of 4-ethyl-2-(3-methylbutyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one?
The InChIKey is UTRUIXDKTQVDEA-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-5-16-13(12-11(4)7-9-19-12)15-17(14(16)18)8-6-10(2)3/h10-12H,5-9H2,1-4H3/t11-,12+/m1/s1.
What are the key properties of 4-ethyl-2-(3-methylbutyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one?
4-ethyl-2-(3-methylbutyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one has a molecular weight of 267.37 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(3-methylbutyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 129003628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).