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

C9H13N3O2 — CID 126953726

IUPAC5-cyclopropyl-4-methyl-2-(2-oxopropyl)-1,2,4-triazol-3-one
SMILESCC(=O)Cn1nc(C2CC2)n(C)c1=O
InChIInChI=1S/C9H13N3O2/c1-6(13)5-12-9(14)11(2)8(10-12)7-3-4-7/h7H,3-5H2,1-2H3
InChIKeyMTGLUBJGLXVKRB-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.05
Rot. Bonds3

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

5-cyclopropyl-4-methyl-2-(2-oxopropyl)-1,2,4-triazol-3-one (PubChem CID 126953726) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 5-cyclopropyl-4-methyl-2-(2-oxopropyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-cyclopropyl-4-methyl-2-(2-oxopropyl)-1,2,4-triazol-3-one
PubChem CID126953726
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name5-cyclopropyl-4-methyl-2-(2-oxopropyl)-1,2,4-triazol-3-one
SMILESCC(=O)Cn1nc(C2CC2)n(C)c1=O
InChIInChI=1S/C9H13N3O2/c1-6(13)5-12-9(14)11(2)8(10-12)7-3-4-7/h7H,3-5H2,1-2H3
InChIKeyMTGLUBJGLXVKRB-UHFFFAOYSA-N
XLogP0.05
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-methyl-2-(2-oxopropyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-cyclopropyl-4-methyl-2-(2-oxopropyl)-1,2,4-triazol-3-one (CID 126953726) is 5-cyclopropyl-4-methyl-2-(2-oxopropyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-cyclopropyl-4-methyl-2-(2-oxopropyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-cyclopropyl-4-methyl-2-(2-oxopropyl)-1,2,4-triazol-3-one is CC(=O)Cn1nc(C2CC2)n(C)c1=O.
What is the InChIKey of 5-cyclopropyl-4-methyl-2-(2-oxopropyl)-1,2,4-triazol-3-one?
The InChIKey is MTGLUBJGLXVKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-6(13)5-12-9(14)11(2)8(10-12)7-3-4-7/h7H,3-5H2,1-2H3.
What are the key properties of 5-cyclopropyl-4-methyl-2-(2-oxopropyl)-1,2,4-triazol-3-one?
5-cyclopropyl-4-methyl-2-(2-oxopropyl)-1,2,4-triazol-3-one has a molecular weight of 195.22 g/mol, XLogP of 0.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-methyl-2-(2-oxopropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 126953726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).