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

C12H21N3O3 — CID 129002523

IUPAC4-ethyl-2-(3-hydroxypropyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2OCC[C@H]2C)nn(CCCO)c1=O
InChIInChI=1S/C12H21N3O3/c1-3-14-11(10-9(2)5-8-18-10)13-15(12(14)17)6-4-7-16/h9-10,16H,3-8H2,1-2H3/t9-,10+/m1/s1
InChIKeyTVRJDINYTXXOFT-ZJUUUORDSA-N
MW255.32 g/mol
LogP0.54
Rot. Bonds5

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

4-ethyl-2-(3-hydroxypropyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one (PubChem CID 129002523) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-ethyl-2-(3-hydroxypropyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-(3-hydroxypropyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
PubChem CID129002523
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name4-ethyl-2-(3-hydroxypropyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2OCC[C@H]2C)nn(CCCO)c1=O
InChIInChI=1S/C12H21N3O3/c1-3-14-11(10-9(2)5-8-18-10)13-15(12(14)17)6-4-7-16/h9-10,16H,3-8H2,1-2H3/t9-,10+/m1/s1
InChIKeyTVRJDINYTXXOFT-ZJUUUORDSA-N
XLogP0.54
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(3-hydroxypropyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-(3-hydroxypropyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one (CID 129002523) is 4-ethyl-2-(3-hydroxypropyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-(3-hydroxypropyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-(3-hydroxypropyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one is CCn1c([C@H]2OCC[C@H]2C)nn(CCCO)c1=O.
What is the InChIKey of 4-ethyl-2-(3-hydroxypropyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one?
The InChIKey is TVRJDINYTXXOFT-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-3-14-11(10-9(2)5-8-18-10)13-15(12(14)17)6-4-7-16/h9-10,16H,3-8H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of 4-ethyl-2-(3-hydroxypropyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one?
4-ethyl-2-(3-hydroxypropyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one has a molecular weight of 255.32 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(3-hydroxypropyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 129002523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).