1,8-bis(triazol-1-yl)octane-1,8-dione

C12H16N6O2 — CID 135050997

IUPAC1,8-bis(triazol-1-yl)octane-1,8-dione
SMILESO=C(CCCCCCC(=O)n1ccnn1)n1ccnn1
InChIInChI=1S/C12H16N6O2/c19-11(17-9-7-13-15-17)5-3-1-2-4-6-12(20)18-10-8-14-16-18/h7-10H,1-6H2
InChIKeyFLGWAEOLOWWMCB-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.19
Rot. Bonds7

About 1,8-bis(triazol-1-yl)octane-1,8-dione

1,8-bis(triazol-1-yl)octane-1,8-dione (PubChem CID 135050997) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 1,8-bis(triazol-1-yl)octane-1,8-dione.

Molecular Properties

Compound Name1,8-bis(triazol-1-yl)octane-1,8-dione
PubChem CID135050997
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name1,8-bis(triazol-1-yl)octane-1,8-dione
SMILESO=C(CCCCCCC(=O)n1ccnn1)n1ccnn1
InChIInChI=1S/C12H16N6O2/c19-11(17-9-7-13-15-17)5-3-1-2-4-6-12(20)18-10-8-14-16-18/h7-10H,1-6H2
InChIKeyFLGWAEOLOWWMCB-UHFFFAOYSA-N
XLogP1.19
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1,8-bis(triazol-1-yl)octane-1,8-dione?
The IUPAC name of 1,8-bis(triazol-1-yl)octane-1,8-dione (CID 135050997) is 1,8-bis(triazol-1-yl)octane-1,8-dione.
What is the SMILES notation for 1,8-bis(triazol-1-yl)octane-1,8-dione?
The canonical SMILES for 1,8-bis(triazol-1-yl)octane-1,8-dione is O=C(CCCCCCC(=O)n1ccnn1)n1ccnn1.
What is the InChIKey of 1,8-bis(triazol-1-yl)octane-1,8-dione?
The InChIKey is FLGWAEOLOWWMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2/c19-11(17-9-7-13-15-17)5-3-1-2-4-6-12(20)18-10-8-14-16-18/h7-10H,1-6H2.
What are the key properties of 1,8-bis(triazol-1-yl)octane-1,8-dione?
1,8-bis(triazol-1-yl)octane-1,8-dione has a molecular weight of 276.30 g/mol, XLogP of 1.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(triazol-1-yl)octane-1,8-dione is sourced from PubChem (CID 135050997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).