5-tert-butyl-4-cyclopropyl-2-(2-oxopropyl)-1,2,4-triazol-3-one

C12H19N3O2 — CID 126953797

IUPAC5-tert-butyl-4-cyclopropyl-2-(2-oxopropyl)-1,2,4-triazol-3-one
SMILESCC(=O)Cn1nc(C(C)(C)C)n(C2CC2)c1=O
InChIInChI=1S/C12H19N3O2/c1-8(16)7-14-11(17)15(9-5-6-9)10(13-14)12(2,3)4/h9H,5-7H2,1-4H3
InChIKeyIVPXZBRUKSLIHT-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.27
Rot. Bonds3

About 5-tert-butyl-4-cyclopropyl-2-(2-oxopropyl)-1,2,4-triazol-3-one

5-tert-butyl-4-cyclopropyl-2-(2-oxopropyl)-1,2,4-triazol-3-one (PubChem CID 126953797) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 5-tert-butyl-4-cyclopropyl-2-(2-oxopropyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-4-cyclopropyl-2-(2-oxopropyl)-1,2,4-triazol-3-one
PubChem CID126953797
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name5-tert-butyl-4-cyclopropyl-2-(2-oxopropyl)-1,2,4-triazol-3-one
SMILESCC(=O)Cn1nc(C(C)(C)C)n(C2CC2)c1=O
InChIInChI=1S/C12H19N3O2/c1-8(16)7-14-11(17)15(9-5-6-9)10(13-14)12(2,3)4/h9H,5-7H2,1-4H3
InChIKeyIVPXZBRUKSLIHT-UHFFFAOYSA-N
XLogP1.27
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-cyclopropyl-2-(2-oxopropyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-tert-butyl-4-cyclopropyl-2-(2-oxopropyl)-1,2,4-triazol-3-one (CID 126953797) is 5-tert-butyl-4-cyclopropyl-2-(2-oxopropyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-tert-butyl-4-cyclopropyl-2-(2-oxopropyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-tert-butyl-4-cyclopropyl-2-(2-oxopropyl)-1,2,4-triazol-3-one is CC(=O)Cn1nc(C(C)(C)C)n(C2CC2)c1=O.
What is the InChIKey of 5-tert-butyl-4-cyclopropyl-2-(2-oxopropyl)-1,2,4-triazol-3-one?
The InChIKey is IVPXZBRUKSLIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-8(16)7-14-11(17)15(9-5-6-9)10(13-14)12(2,3)4/h9H,5-7H2,1-4H3.
What are the key properties of 5-tert-butyl-4-cyclopropyl-2-(2-oxopropyl)-1,2,4-triazol-3-one?
5-tert-butyl-4-cyclopropyl-2-(2-oxopropyl)-1,2,4-triazol-3-one has a molecular weight of 237.30 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-cyclopropyl-2-(2-oxopropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 126953797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).