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

C12H21N3O3 — CID 129003854

IUPAC2-(2-hydroxyethyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c([C@H]2OCC[C@H]2C)nn(CCO)c1=O
InChIInChI=1S/C12H21N3O3/c1-8(2)15-11(10-9(3)4-7-18-10)13-14(5-6-16)12(15)17/h8-10,16H,4-7H2,1-3H3/t9-,10+/m1/s1
InChIKeyQPGVKKWNLXRZEE-ZJUUUORDSA-N
MW255.32 g/mol
LogP0.72
Rot. Bonds4

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

2-(2-hydroxyethyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 129003854) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID129003854
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name2-(2-hydroxyethyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c([C@H]2OCC[C@H]2C)nn(CCO)c1=O
InChIInChI=1S/C12H21N3O3/c1-8(2)15-11(10-9(3)4-7-18-10)13-14(5-6-16)12(15)17/h8-10,16H,4-7H2,1-3H3/t9-,10+/m1/s1
InChIKeyQPGVKKWNLXRZEE-ZJUUUORDSA-N
XLogP0.72
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 2-(2-hydroxyethyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one (CID 129003854) is 2-(2-hydroxyethyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2-hydroxyethyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2-hydroxyethyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1c([C@H]2OCC[C@H]2C)nn(CCO)c1=O.
What is the InChIKey of 2-(2-hydroxyethyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is QPGVKKWNLXRZEE-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-8(2)15-11(10-9(3)4-7-18-10)13-14(5-6-16)12(15)17/h8-10,16H,4-7H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of 2-(2-hydroxyethyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
2-(2-hydroxyethyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 255.32 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 129003854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).