5-cyclobutyl-2,4-dimethyl-1,2,4-triazol-3-one

C8H13N3O — CID 126953780

IUPAC5-cyclobutyl-2,4-dimethyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCC2)n(C)c1=O
InChIInChI=1S/C8H13N3O/c1-10-7(6-4-3-5-6)9-11(2)8(10)12/h6H,3-5H2,1-2H3
InChIKeyIFSDBLZXFNBUGS-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.39
Rot. Bonds1

About 5-cyclobutyl-2,4-dimethyl-1,2,4-triazol-3-one

5-cyclobutyl-2,4-dimethyl-1,2,4-triazol-3-one (PubChem CID 126953780) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 5-cyclobutyl-2,4-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-cyclobutyl-2,4-dimethyl-1,2,4-triazol-3-one
PubChem CID126953780
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name5-cyclobutyl-2,4-dimethyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCC2)n(C)c1=O
InChIInChI=1S/C8H13N3O/c1-10-7(6-4-3-5-6)9-11(2)8(10)12/h6H,3-5H2,1-2H3
InChIKeyIFSDBLZXFNBUGS-UHFFFAOYSA-N
XLogP0.39
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-2,4-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 5-cyclobutyl-2,4-dimethyl-1,2,4-triazol-3-one (CID 126953780) is 5-cyclobutyl-2,4-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-cyclobutyl-2,4-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-cyclobutyl-2,4-dimethyl-1,2,4-triazol-3-one is Cn1nc(C2CCC2)n(C)c1=O.
What is the InChIKey of 5-cyclobutyl-2,4-dimethyl-1,2,4-triazol-3-one?
The InChIKey is IFSDBLZXFNBUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-10-7(6-4-3-5-6)9-11(2)8(10)12/h6H,3-5H2,1-2H3.
What are the key properties of 5-cyclobutyl-2,4-dimethyl-1,2,4-triazol-3-one?
5-cyclobutyl-2,4-dimethyl-1,2,4-triazol-3-one has a molecular weight of 167.21 g/mol, XLogP of 0.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-2,4-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 126953780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).