3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one

C8H15N3O — CID 45096452

IUPAC3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one
SMILESCC(C)c1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C8H15N3O/c1-5(2)7-9-10-8(12)11(7)6(3)4/h5-6H,1-4H3,(H,10,12)
InChIKeyIXQIDUXMYQUANV-UHFFFAOYSA-N
MW169.23 g/mol
LogP1.28
Rot. Bonds2

About 3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one

3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one (PubChem CID 45096452) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one
PubChem CID45096452
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one
SMILESCC(C)c1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C8H15N3O/c1-5(2)7-9-10-8(12)11(7)6(3)4/h5-6H,1-4H3,(H,10,12)
InChIKeyIXQIDUXMYQUANV-UHFFFAOYSA-N
XLogP1.28
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one (CID 45096452) is 3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one is CC(C)c1n[nH]c(=O)n1C(C)C.
What is the InChIKey of 3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is IXQIDUXMYQUANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-5(2)7-9-10-8(12)11(7)6(3)4/h5-6H,1-4H3,(H,10,12).
What are the key properties of 3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one?
3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 169.23 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 45096452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).