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

C10H17N3O2 — CID 75525014

IUPAC3-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c([C@H]2OCC[C@H]2C)n[nH]c1=O
InChIInChI=1S/C10H17N3O2/c1-6(2)13-9(11-12-10(13)14)8-7(3)4-5-15-8/h6-8H,4-5H2,1-3H3,(H,12,14)/t7-,8+/m1/s1
InChIKeyIEZDNLQRENWHCC-SFYZADRCSA-N
MW211.26 g/mol
LogP1.25
Rot. Bonds2

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

3-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 75525014) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID75525014
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name3-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c([C@H]2OCC[C@H]2C)n[nH]c1=O
InChIInChI=1S/C10H17N3O2/c1-6(2)13-9(11-12-10(13)14)8-7(3)4-5-15-8/h6-8H,4-5H2,1-3H3,(H,12,14)/t7-,8+/m1/s1
InChIKeyIEZDNLQRENWHCC-SFYZADRCSA-N
XLogP1.25
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 75525014) is 3-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c([C@H]2OCC[C@H]2C)n[nH]c1=O.
What is the InChIKey of 3-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is IEZDNLQRENWHCC-SFYZADRCSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-6(2)13-9(11-12-10(13)14)8-7(3)4-5-15-8/h6-8H,4-5H2,1-3H3,(H,12,14)/t7-,8+/m1/s1.
What are the key properties of 3-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 211.26 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 75525014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).