3-methyl-4-[6-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-1H-1,2,4-triazol-5-one

C12H20N6O2 — CID 71593915

IUPAC3-methyl-4-[6-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1CCCCCCn1c(C)n[nH]c1=O
InChIInChI=1S/C12H20N6O2/c1-9-13-15-11(19)17(9)7-5-3-4-6-8-18-10(2)14-16-12(18)20/h3-8H2,1-2H3,(H,15,19)(H,16,20)
InChIKeyAXCVQGIXEREUQR-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.33
Rot. Bonds7

About 3-methyl-4-[6-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-1H-1,2,4-triazol-5-one

3-methyl-4-[6-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-1H-1,2,4-triazol-5-one (PubChem CID 71593915) has the molecular formula C12H20N6O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-methyl-4-[6-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-methyl-4-[6-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-1H-1,2,4-triazol-5-one
PubChem CID71593915
Molecular FormulaC12H20N6O2
Molecular Weight280.33 g/mol
Exact Mass280.16
IUPAC Name3-methyl-4-[6-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1CCCCCCn1c(C)n[nH]c1=O
InChIInChI=1S/C12H20N6O2/c1-9-13-15-11(19)17(9)7-5-3-4-6-8-18-10(2)14-16-12(18)20/h3-8H2,1-2H3,(H,15,19)(H,16,20)
InChIKeyAXCVQGIXEREUQR-UHFFFAOYSA-N
XLogP0.33
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[6-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-methyl-4-[6-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-1H-1,2,4-triazol-5-one (CID 71593915) is 3-methyl-4-[6-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-methyl-4-[6-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-methyl-4-[6-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1CCCCCCn1c(C)n[nH]c1=O.
What is the InChIKey of 3-methyl-4-[6-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-1H-1,2,4-triazol-5-one?
The InChIKey is AXCVQGIXEREUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2/c1-9-13-15-11(19)17(9)7-5-3-4-6-8-18-10(2)14-16-12(18)20/h3-8H2,1-2H3,(H,15,19)(H,16,20).
What are the key properties of 3-methyl-4-[6-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-1H-1,2,4-triazol-5-one?
3-methyl-4-[6-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-1H-1,2,4-triazol-5-one has a molecular weight of 280.33 g/mol, XLogP of 0.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[6-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 71593915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).