5-tert-butyl-2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one

C12H21N3O — CID 126953804

IUPAC5-tert-butyl-2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1c(C(C)(C)C)nn(CC2CCC2)c1=O
InChIInChI=1S/C12H21N3O/c1-12(2,3)10-13-15(11(16)14(10)4)8-9-6-5-7-9/h9H,5-8H2,1-4H3
InChIKeyVGJJMONYOSIBHI-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.68
Rot. Bonds2

About 5-tert-butyl-2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one

5-tert-butyl-2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one (PubChem CID 126953804) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 5-tert-butyl-2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one
PubChem CID126953804
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name5-tert-butyl-2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1c(C(C)(C)C)nn(CC2CCC2)c1=O
InChIInChI=1S/C12H21N3O/c1-12(2,3)10-13-15(11(16)14(10)4)8-9-6-5-7-9/h9H,5-8H2,1-4H3
InChIKeyVGJJMONYOSIBHI-UHFFFAOYSA-N
XLogP1.68
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclobutylmethyl)-3-(fluoromethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953637
1-(cyclobutylmethyl)-4-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953823
2-(Cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one
CID 115774400
1-(cyclobutylmethyl)-4-cyclopropyl-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953675
1-(cyclobutylmethyl)-3,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953684
1-(cyclobutylmethyl)-3-cyclopropyl-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953733
4-tert-butyl-3-cyclobutyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953767
3-cyclobutyl-1-methyl-4-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953768
3-cyclobutyl-4-(cyclopropylmethyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953772
1-(but-2-yn-1-yl)-3-cyclobutyl-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953778
3-cyclobutyl-1-(cyclopropylmethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953779
3-cyclobutyl-1,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953780

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-tert-butyl-2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one (CID 126953804) is 5-tert-butyl-2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-tert-butyl-2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-tert-butyl-2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one is Cn1c(C(C)(C)C)nn(CC2CCC2)c1=O.
What is the InChIKey of 5-tert-butyl-2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one?
The InChIKey is VGJJMONYOSIBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-12(2,3)10-13-15(11(16)14(10)4)8-9-6-5-7-9/h9H,5-8H2,1-4H3.
What are the key properties of 5-tert-butyl-2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one?
5-tert-butyl-2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one has a molecular weight of 223.32 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 126953804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).