4-tert-butyl-5-cyclobutyl-2-methyl-1,2,4-triazol-3-one

C11H19N3O — CID 126953767

IUPAC4-tert-butyl-5-cyclobutyl-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCC2)n(C(C)(C)C)c1=O
InChIInChI=1S/C11H19N3O/c1-11(2,3)14-9(8-6-5-7-8)12-13(4)10(14)15/h8H,5-7H2,1-4H3
InChIKeyNUWGQKQJWASCCT-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.60
Rot. Bonds1

About 4-tert-butyl-5-cyclobutyl-2-methyl-1,2,4-triazol-3-one

4-tert-butyl-5-cyclobutyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 126953767) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is 4-tert-butyl-5-cyclobutyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-tert-butyl-5-cyclobutyl-2-methyl-1,2,4-triazol-3-one
PubChem CID126953767
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name4-tert-butyl-5-cyclobutyl-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCC2)n(C(C)(C)C)c1=O
InChIInChI=1S/C11H19N3O/c1-11(2,3)14-9(8-6-5-7-8)12-13(4)10(14)15/h8H,5-7H2,1-4H3
InChIKeyNUWGQKQJWASCCT-UHFFFAOYSA-N
XLogP1.60
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclobutyl-1-methyl-4-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953782
4-tert-butyl-3-cyclobutyl-1-(2,2-difluoroethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953766
5-Butyl-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 22091022
5-Butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 89041769
13-Tert-butyl-1,12,13-triazabicyclo[9.3.0]tetradec-11-en-14-one
CID 170284313
2-Methyl-5-(2-methylpropyl)-4-propan-2-yl-1,2,4-triazol-3-one
CID 178164740
4-Tert-butyl-2-methyl-5-propan-2-yl-1,2,4-triazol-3-one
CID 178943043
5-cyclobutyl-4-pentyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50967042
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
4-tert-butyl-3-cyclopropyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953718
1-(cyclobutylmethyl)-3-cyclopropyl-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953733

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-cyclobutyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-tert-butyl-5-cyclobutyl-2-methyl-1,2,4-triazol-3-one (CID 126953767) is 4-tert-butyl-5-cyclobutyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-tert-butyl-5-cyclobutyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-tert-butyl-5-cyclobutyl-2-methyl-1,2,4-triazol-3-one is Cn1nc(C2CCC2)n(C(C)(C)C)c1=O.
What is the InChIKey of 4-tert-butyl-5-cyclobutyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is NUWGQKQJWASCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O/c1-11(2,3)14-9(8-6-5-7-8)12-13(4)10(14)15/h8H,5-7H2,1-4H3.
What are the key properties of 4-tert-butyl-5-cyclobutyl-2-methyl-1,2,4-triazol-3-one?
4-tert-butyl-5-cyclobutyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 209.29 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-cyclobutyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 126953767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).