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

C9H13N3O2 — CID 126953669

IUPAC4-cyclopropyl-5-methyl-2-(2-oxopropyl)-1,2,4-triazol-3-one
SMILESCC(=O)Cn1nc(C)n(C2CC2)c1=O
InChIInChI=1S/C9H13N3O2/c1-6(13)5-11-9(14)12(7(2)10-11)8-3-4-8/h8H,3-5H2,1-2H3
InChIKeyGXRGEZPDDIWKIC-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.28
Rot. Bonds3

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

4-cyclopropyl-5-methyl-2-(2-oxopropyl)-1,2,4-triazol-3-one (PubChem CID 126953669) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 4-cyclopropyl-5-methyl-2-(2-oxopropyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-5-methyl-2-(2-oxopropyl)-1,2,4-triazol-3-one
PubChem CID126953669
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name4-cyclopropyl-5-methyl-2-(2-oxopropyl)-1,2,4-triazol-3-one
SMILESCC(=O)Cn1nc(C)n(C2CC2)c1=O
InChIInChI=1S/C9H13N3O2/c1-6(13)5-11-9(14)12(7(2)10-11)8-3-4-8/h8H,3-5H2,1-2H3
InChIKeyGXRGEZPDDIWKIC-UHFFFAOYSA-N
XLogP0.28
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 ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Cyclopropyl-2-ethyl-5-methyl-1,2,4-triazol-3-one
CID 20731868
4-Cyclopropyl-1-methyl-5-oxo-1,2,4-triazole-3-carbaldehyde
CID 141859108
4-cyclohexyl-3-methyl-1-(2-oxopropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953655
3-cyclopropyl-4-methyl-1-(2-oxopropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953726
3-tert-butyl-4-cyclopropyl-1-(2-oxopropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953797

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-methyl-2-(2-oxopropyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-5-methyl-2-(2-oxopropyl)-1,2,4-triazol-3-one (CID 126953669) is 4-cyclopropyl-5-methyl-2-(2-oxopropyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-5-methyl-2-(2-oxopropyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-5-methyl-2-(2-oxopropyl)-1,2,4-triazol-3-one is CC(=O)Cn1nc(C)n(C2CC2)c1=O.
What is the InChIKey of 4-cyclopropyl-5-methyl-2-(2-oxopropyl)-1,2,4-triazol-3-one?
The InChIKey is GXRGEZPDDIWKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-6(13)5-11-9(14)12(7(2)10-11)8-3-4-8/h8H,3-5H2,1-2H3.
What are the key properties of 4-cyclopropyl-5-methyl-2-(2-oxopropyl)-1,2,4-triazol-3-one?
4-cyclopropyl-5-methyl-2-(2-oxopropyl)-1,2,4-triazol-3-one has a molecular weight of 195.22 g/mol, XLogP of 0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-methyl-2-(2-oxopropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 126953669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).