6-(octan-2-ylamino)-2H-1,2,4-triazine-3,5-dione

C11H20N4O2 — CID 54958989

IUPAC6-(octan-2-ylamino)-2H-1,2,4-triazine-3,5-dione
SMILESCCCCCCC(C)Nc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H20N4O2/c1-3-4-5-6-7-8(2)12-9-10(16)13-11(17)15-14-9/h8H,3-7H2,1-2H3,(H,12,14)(H2,13,15,16,17)
InChIKeyFCTQOLKWQRRXMO-UHFFFAOYSA-N
MW240.31 g/mol
LogP1.23
Rot. Bonds7

About 6-(octan-2-ylamino)-2H-1,2,4-triazine-3,5-dione

6-(octan-2-ylamino)-2H-1,2,4-triazine-3,5-dione (PubChem CID 54958989) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is 6-(octan-2-ylamino)-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(octan-2-ylamino)-2H-1,2,4-triazine-3,5-dione
PubChem CID54958989
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC Name6-(octan-2-ylamino)-2H-1,2,4-triazine-3,5-dione
SMILESCCCCCCC(C)Nc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H20N4O2/c1-3-4-5-6-7-8(2)12-9-10(16)13-11(17)15-14-9/h8H,3-7H2,1-2H3,(H,12,14)(H2,13,15,16,17)
InChIKeyFCTQOLKWQRRXMO-UHFFFAOYSA-N
XLogP1.23
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 6-(octan-2-ylamino)-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(octan-2-ylamino)-2H-1,2,4-triazine-3,5-dione (CID 54958989) is 6-(octan-2-ylamino)-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(octan-2-ylamino)-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(octan-2-ylamino)-2H-1,2,4-triazine-3,5-dione is CCCCCCC(C)Nc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 6-(octan-2-ylamino)-2H-1,2,4-triazine-3,5-dione?
The InChIKey is FCTQOLKWQRRXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-3-4-5-6-7-8(2)12-9-10(16)13-11(17)15-14-9/h8H,3-7H2,1-2H3,(H,12,14)(H2,13,15,16,17).
What are the key properties of 6-(octan-2-ylamino)-2H-1,2,4-triazine-3,5-dione?
6-(octan-2-ylamino)-2H-1,2,4-triazine-3,5-dione has a molecular weight of 240.31 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(octan-2-ylamino)-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 54958989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).