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

C7H13N3O — CID 59733940

IUPAC3-tert-butyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(C(C)(C)C)n[nH]c1=O
InChIInChI=1S/C7H13N3O/c1-7(2,3)5-8-9-6(11)10(5)4/h1-4H3,(H,9,11)
InChIKeyDLJUFRAWTXQITK-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.41
Rot. Bonds

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

3-tert-butyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 59733940) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is 3-tert-butyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-tert-butyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID59733940
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Name3-tert-butyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(C(C)(C)C)n[nH]c1=O
InChIInChI=1S/C7H13N3O/c1-7(2,3)5-8-9-6(11)10(5)4/h1-4H3,(H,9,11)
InChIKeyDLJUFRAWTXQITK-UHFFFAOYSA-N
XLogP0.41
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-tert-butyl-4-methyl-1H-1,2,4-triazol-5-one (CID 59733940) is 3-tert-butyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-tert-butyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-tert-butyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(C(C)(C)C)n[nH]c1=O.
What is the InChIKey of 3-tert-butyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is DLJUFRAWTXQITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O/c1-7(2,3)5-8-9-6(11)10(5)4/h1-4H3,(H,9,11).
What are the key properties of 3-tert-butyl-4-methyl-1H-1,2,4-triazol-5-one?
3-tert-butyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 155.20 g/mol, XLogP of 0.41, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 59733940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).