5-tert-butyl-3-methoxy-1-oxido-1,2,4-triazin-1-ium

C8H13N3O2 — CID 56688648

IUPAC5-tert-butyl-3-methoxy-1-oxido-1,2,4-triazin-1-ium
SMILESCOc1nc(C(C)(C)C)c[n+]([O-])n1
InChIInChI=1S/C8H13N3O2/c1-8(2,3)6-5-11(12)10-7(9-6)13-4/h5H,1-4H3
InChIKeyYUBKBLCNCAQASN-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.42
Rot. Bonds1

About 5-tert-butyl-3-methoxy-1-oxido-1,2,4-triazin-1-ium

5-tert-butyl-3-methoxy-1-oxido-1,2,4-triazin-1-ium (PubChem CID 56688648) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 5-tert-butyl-3-methoxy-1-oxido-1,2,4-triazin-1-ium.

Molecular Properties

Compound Name5-tert-butyl-3-methoxy-1-oxido-1,2,4-triazin-1-ium
PubChem CID56688648
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name5-tert-butyl-3-methoxy-1-oxido-1,2,4-triazin-1-ium
SMILESCOc1nc(C(C)(C)C)c[n+]([O-])n1
InChIInChI=1S/C8H13N3O2/c1-8(2,3)6-5-11(12)10-7(9-6)13-4/h5H,1-4H3
InChIKeyYUBKBLCNCAQASN-UHFFFAOYSA-N
XLogP0.42
TPSA61.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-methoxy-1-oxido-1,2,4-triazin-1-ium?
The IUPAC name of 5-tert-butyl-3-methoxy-1-oxido-1,2,4-triazin-1-ium (CID 56688648) is 5-tert-butyl-3-methoxy-1-oxido-1,2,4-triazin-1-ium.
What is the SMILES notation for 5-tert-butyl-3-methoxy-1-oxido-1,2,4-triazin-1-ium?
The canonical SMILES for 5-tert-butyl-3-methoxy-1-oxido-1,2,4-triazin-1-ium is COc1nc(C(C)(C)C)c[n+]([O-])n1.
What is the InChIKey of 5-tert-butyl-3-methoxy-1-oxido-1,2,4-triazin-1-ium?
The InChIKey is YUBKBLCNCAQASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-8(2,3)6-5-11(12)10-7(9-6)13-4/h5H,1-4H3.
What are the key properties of 5-tert-butyl-3-methoxy-1-oxido-1,2,4-triazin-1-ium?
5-tert-butyl-3-methoxy-1-oxido-1,2,4-triazin-1-ium has a molecular weight of 183.21 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-methoxy-1-oxido-1,2,4-triazin-1-ium is sourced from PubChem (CID 56688648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).