disodium;4-[6-(3-oxido-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-5-oxo-1H-1,2,4-triazol-3-olate

C10H14N6Na2O4 — CID 15975846

IUPACdisodium;4-[6-(3-oxido-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-5-oxo-1H-1,2,4-triazol-3-olate
SMILESO=c1[nH]nc([O-])n1CCCCCCn1c([O-])n[nH]c1=O.[Na+].[Na+]
InChIInChI=1S/C10H16N6O4.2Na/c17-7-11-12-8(18)15(7)5-3-1-2-4-6-16-9(19)13-14-10(16)20;;/h1-6H2,(H,11,17)(H,12,18)(H,13,19)(H,14,20);;/q;2*+1/p-2
InChIKeyZIWAMOMASYKCFC-UHFFFAOYSA-L
MW328.24 g/mol
LogP-8.13
Rot. Bonds7

About disodium;4-[6-(3-oxido-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-5-oxo-1H-1,2,4-triazol-3-olate

disodium;4-[6-(3-oxido-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-5-oxo-1H-1,2,4-triazol-3-olate (PubChem CID 15975846) has the molecular formula C10H14N6Na2O4 and a molecular weight of 328.24 g/mol. Its IUPAC name is disodium;4-[6-(3-oxido-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-5-oxo-1H-1,2,4-triazol-3-olate.

Molecular Properties

Compound Namedisodium;4-[6-(3-oxido-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-5-oxo-1H-1,2,4-triazol-3-olate
PubChem CID15975846
Molecular FormulaC10H14N6Na2O4
Molecular Weight328.24 g/mol
Exact Mass328.09
IUPAC Namedisodium;4-[6-(3-oxido-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-5-oxo-1H-1,2,4-triazol-3-olate
SMILESO=c1[nH]nc([O-])n1CCCCCCn1c([O-])n[nH]c1=O.[Na+].[Na+]
InChIInChI=1S/C10H16N6O4.2Na/c17-7-11-12-8(18)15(7)5-3-1-2-4-6-16-9(19)13-14-10(16)20;;/h1-6H2,(H,11,17)(H,12,18)(H,13,19)(H,14,20);;/q;2*+1/p-2
InChIKeyZIWAMOMASYKCFC-UHFFFAOYSA-L
XLogP-8.13
TPSA147.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 5-8.13
H-Bond Donors ≤ 52
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 disodium;4-[6-(3-oxido-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-5-oxo-1H-1,2,4-triazol-3-olate?
The IUPAC name of disodium;4-[6-(3-oxido-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-5-oxo-1H-1,2,4-triazol-3-olate (CID 15975846) is disodium;4-[6-(3-oxido-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-5-oxo-1H-1,2,4-triazol-3-olate.
What is the SMILES notation for disodium;4-[6-(3-oxido-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-5-oxo-1H-1,2,4-triazol-3-olate?
The canonical SMILES for disodium;4-[6-(3-oxido-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-5-oxo-1H-1,2,4-triazol-3-olate is O=c1[nH]nc([O-])n1CCCCCCn1c([O-])n[nH]c1=O.[Na+].[Na+].
What is the InChIKey of disodium;4-[6-(3-oxido-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-5-oxo-1H-1,2,4-triazol-3-olate?
The InChIKey is ZIWAMOMASYKCFC-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H16N6O4.2Na/c17-7-11-12-8(18)15(7)5-3-1-2-4-6-16-9(19)13-14-10(16)20;;/h1-6H2,(H,11,17)(H,12,18)(H,13,19)(H,14,20);;/q;2*+1/p-2.
What are the key properties of disodium;4-[6-(3-oxido-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-5-oxo-1H-1,2,4-triazol-3-olate?
disodium;4-[6-(3-oxido-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-5-oxo-1H-1,2,4-triazol-3-olate has a molecular weight of 328.24 g/mol, XLogP of -8.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[6-(3-oxido-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-5-oxo-1H-1,2,4-triazol-3-olate is sourced from PubChem (CID 15975846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).