3-butan-2-yl-4-methyl-1H-1,2,4-triazol-5-one

C7H13N3O — CID 142335813

IUPAC3-butan-2-yl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCC(C)c1n[nH]c(=O)n1C
InChIInChI=1S/C7H13N3O/c1-4-5(2)6-8-9-7(11)10(6)3/h5H,4H2,1-3H3,(H,9,11)
InChIKeyABGXISUMZVGEJG-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.62
Rot. Bonds2

About 3-butan-2-yl-4-methyl-1H-1,2,4-triazol-5-one

3-butan-2-yl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 142335813) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is 3-butan-2-yl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-butan-2-yl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID142335813
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Name3-butan-2-yl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCC(C)c1n[nH]c(=O)n1C
InChIInChI=1S/C7H13N3O/c1-4-5(2)6-8-9-7(11)10(6)3/h5H,4H2,1-3H3,(H,9,11)
InChIKeyABGXISUMZVGEJG-UHFFFAOYSA-N
XLogP0.62
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-butan-2-yl-4-methyl-1H-1,2,4-triazol-5-one (CID 142335813) is 3-butan-2-yl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-butan-2-yl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-butan-2-yl-4-methyl-1H-1,2,4-triazol-5-one is CCC(C)c1n[nH]c(=O)n1C.
What is the InChIKey of 3-butan-2-yl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is ABGXISUMZVGEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O/c1-4-5(2)6-8-9-7(11)10(6)3/h5H,4H2,1-3H3,(H,9,11).
What are the key properties of 3-butan-2-yl-4-methyl-1H-1,2,4-triazol-5-one?
3-butan-2-yl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 155.20 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 142335813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).