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

C12H21N3O2 — CID 129007193

IUPAC2-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCCn1nc([C@H]2OCC[C@H]2C)n(C(C)C)c1=O
InChIInChI=1S/C12H21N3O2/c1-5-14-12(16)15(8(2)3)11(13-14)10-9(4)6-7-17-10/h8-10H,5-7H2,1-4H3/t9-,10+/m1/s1
InChIKeyTZCZYJJWHNXPLP-ZJUUUORDSA-N
MW239.32 g/mol
LogP1.74
Rot. Bonds3

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

2-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 129007193) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID129007193
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCCn1nc([C@H]2OCC[C@H]2C)n(C(C)C)c1=O
InChIInChI=1S/C12H21N3O2/c1-5-14-12(16)15(8(2)3)11(13-14)10-9(4)6-7-17-10/h8-10H,5-7H2,1-4H3/t9-,10+/m1/s1
InChIKeyTZCZYJJWHNXPLP-ZJUUUORDSA-N
XLogP1.74
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 2-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one (CID 129007193) is 2-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 2-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one is CCn1nc([C@H]2OCC[C@H]2C)n(C(C)C)c1=O.
What is the InChIKey of 2-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is TZCZYJJWHNXPLP-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-5-14-12(16)15(8(2)3)11(13-14)10-9(4)6-7-17-10/h8-10H,5-7H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of 2-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
2-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 239.32 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 129007193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).