3-ethyl-4-[4-(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)butyl]-1H-1,2,4-triazol-5-one

C12H20N6O2 — CID 86184126

IUPAC3-ethyl-4-[4-(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)butyl]-1H-1,2,4-triazol-5-one
SMILESCCc1n[nH]c(=O)n1CCCCn1c(CC)n[nH]c1=O
InChIInChI=1S/C12H20N6O2/c1-3-9-13-15-11(19)17(9)7-5-6-8-18-10(4-2)14-16-12(18)20/h3-8H2,1-2H3,(H,15,19)(H,16,20)
InChIKeyPEDHYDHHOVMQMA-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.06
Rot. Bonds7

About 3-ethyl-4-[4-(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)butyl]-1H-1,2,4-triazol-5-one

3-ethyl-4-[4-(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)butyl]-1H-1,2,4-triazol-5-one (PubChem CID 86184126) has the molecular formula C12H20N6O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-ethyl-4-[4-(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)butyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-ethyl-4-[4-(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)butyl]-1H-1,2,4-triazol-5-one
PubChem CID86184126
Molecular FormulaC12H20N6O2
Molecular Weight280.33 g/mol
Exact Mass280.16
IUPAC Name3-ethyl-4-[4-(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)butyl]-1H-1,2,4-triazol-5-one
SMILESCCc1n[nH]c(=O)n1CCCCn1c(CC)n[nH]c1=O
InChIInChI=1S/C12H20N6O2/c1-3-9-13-15-11(19)17(9)7-5-6-8-18-10(4-2)14-16-12(18)20/h3-8H2,1-2H3,(H,15,19)(H,16,20)
InChIKeyPEDHYDHHOVMQMA-UHFFFAOYSA-N
XLogP0.06
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 ≤ 50.06
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-ethyl-4-[4-(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)butyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-ethyl-4-[4-(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)butyl]-1H-1,2,4-triazol-5-one (CID 86184126) is 3-ethyl-4-[4-(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)butyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-ethyl-4-[4-(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)butyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-ethyl-4-[4-(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)butyl]-1H-1,2,4-triazol-5-one is CCc1n[nH]c(=O)n1CCCCn1c(CC)n[nH]c1=O.
What is the InChIKey of 3-ethyl-4-[4-(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)butyl]-1H-1,2,4-triazol-5-one?
The InChIKey is PEDHYDHHOVMQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2/c1-3-9-13-15-11(19)17(9)7-5-6-8-18-10(4-2)14-16-12(18)20/h3-8H2,1-2H3,(H,15,19)(H,16,20).
What are the key properties of 3-ethyl-4-[4-(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)butyl]-1H-1,2,4-triazol-5-one?
3-ethyl-4-[4-(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)butyl]-1H-1,2,4-triazol-5-one has a molecular weight of 280.33 g/mol, XLogP of 0.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[4-(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)butyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 86184126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).