5-tert-butyl-2,4-dimethyl-1,2,4-triazol-3-one

C8H15N3O — CID 59305273

IUPAC5-tert-butyl-2,4-dimethyl-1,2,4-triazol-3-one
SMILESCn1nc(C(C)(C)C)n(C)c1=O
InChIInChI=1S/C8H15N3O/c1-8(2,3)6-9-11(5)7(12)10(6)4/h1-5H3
InChIKeyFQEQMDRFGLZLTB-UHFFFAOYSA-N
MW169.23 g/mol
LogP0.42
Rot. Bonds

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

5-tert-butyl-2,4-dimethyl-1,2,4-triazol-3-one (PubChem CID 59305273) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 5-tert-butyl-2,4-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2,4-dimethyl-1,2,4-triazol-3-one
PubChem CID59305273
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name5-tert-butyl-2,4-dimethyl-1,2,4-triazol-3-one
SMILESCn1nc(C(C)(C)C)n(C)c1=O
InChIInChI=1S/C8H15N3O/c1-8(2,3)6-9-11(5)7(12)10(6)4/h1-5H3
InChIKeyFQEQMDRFGLZLTB-UHFFFAOYSA-N
XLogP0.42
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2,4-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 5-tert-butyl-2,4-dimethyl-1,2,4-triazol-3-one (CID 59305273) is 5-tert-butyl-2,4-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-tert-butyl-2,4-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-tert-butyl-2,4-dimethyl-1,2,4-triazol-3-one is Cn1nc(C(C)(C)C)n(C)c1=O.
What is the InChIKey of 5-tert-butyl-2,4-dimethyl-1,2,4-triazol-3-one?
The InChIKey is FQEQMDRFGLZLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-8(2,3)6-9-11(5)7(12)10(6)4/h1-5H3.
What are the key properties of 5-tert-butyl-2,4-dimethyl-1,2,4-triazol-3-one?
5-tert-butyl-2,4-dimethyl-1,2,4-triazol-3-one has a molecular weight of 169.23 g/mol, XLogP of 0.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2,4-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 59305273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).