4-tert-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one

C10H18N4O — CID 81480092

IUPAC4-tert-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)n1c(C2CCCN2)n[nH]c1=O
InChIInChI=1S/C10H18N4O/c1-10(2,3)14-8(12-13-9(14)15)7-5-4-6-11-7/h7,11H,4-6H2,1-3H3,(H,13,15)
InChIKeyLQOIMXNOQFMPJU-UHFFFAOYSA-N
MW210.28 g/mol
LogP0.75
Rot. Bonds1

About 4-tert-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one

4-tert-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 81480092) has the molecular formula C10H18N4O and a molecular weight of 210.28 g/mol. Its IUPAC name is 4-tert-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-tert-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
PubChem CID81480092
Molecular FormulaC10H18N4O
Molecular Weight210.28 g/mol
Exact Mass210.15
IUPAC Name4-tert-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)n1c(C2CCCN2)n[nH]c1=O
InChIInChI=1S/C10H18N4O/c1-10(2,3)14-8(12-13-9(14)15)7-5-4-6-11-7/h7,11H,4-6H2,1-3H3,(H,13,15)
InChIKeyLQOIMXNOQFMPJU-UHFFFAOYSA-N
XLogP0.75
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-tert-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one (CID 81480092) is 4-tert-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-tert-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-tert-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one is CC(C)(C)n1c(C2CCCN2)n[nH]c1=O.
What is the InChIKey of 4-tert-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is LQOIMXNOQFMPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O/c1-10(2,3)14-8(12-13-9(14)15)7-5-4-6-11-7/h7,11H,4-6H2,1-3H3,(H,13,15).
What are the key properties of 4-tert-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one?
4-tert-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 210.28 g/mol, XLogP of 0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81480092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).