disodium bis(5-[5-(2-hydroxyphenyl)triazol-1-yl]pentanoate)

C26H28N6Na2O6 — CID 137227826

IUPACdisodium bis(5-[5-(2-hydroxyphenyl)triazol-1-yl]pentanoate)
SMILESO=C([O-])CCCCn1nncc1-c1ccccc1O.O=C([O-])CCCCn1nncc1-c1ccccc1O.[Na+].[Na+]
InChIInChI=1S/2C13H15N3O3.2Na/c2*17-12-6-2-1-5-10(12)11-9-14-15-16(11)8-4-3-7-13(18)19;;/h2*1-2,5-6,9,17H,3-4,7-8H2,(H,18,19);;/q;;2*+1/p-2
InChIKeyFQTRBOBLNUQOQK-UHFFFAOYSA-L
MW566.53 g/mol
LogP-4.85
Rot. Bonds12

About disodium bis(5-[5-(2-hydroxyphenyl)triazol-1-yl]pentanoate)

disodium bis(5-[5-(2-hydroxyphenyl)triazol-1-yl]pentanoate) (PubChem CID 137227826) has the molecular formula C26H28N6Na2O6 and a molecular weight of 566.53 g/mol. Its IUPAC name is disodium bis(5-[5-(2-hydroxyphenyl)triazol-1-yl]pentanoate).

Molecular Properties

Compound Namedisodium bis(5-[5-(2-hydroxyphenyl)triazol-1-yl]pentanoate)
PubChem CID137227826
Molecular FormulaC26H28N6Na2O6
Molecular Weight566.53 g/mol
Exact Mass566.19
IUPAC Namedisodium bis(5-[5-(2-hydroxyphenyl)triazol-1-yl]pentanoate)
SMILESO=C([O-])CCCCn1nncc1-c1ccccc1O.O=C([O-])CCCCn1nncc1-c1ccccc1O.[Na+].[Na+]
InChIInChI=1S/2C13H15N3O3.2Na/c2*17-12-6-2-1-5-10(12)11-9-14-15-16(11)8-4-3-7-13(18)19;;/h2*1-2,5-6,9,17H,3-4,7-8H2,(H,18,19);;/q;;2*+1/p-2
InChIKeyFQTRBOBLNUQOQK-UHFFFAOYSA-L
XLogP-4.85
TPSA182.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.53
LogP ≤ 5-4.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 bis(5-[5-(2-hydroxyphenyl)triazol-1-yl]pentanoate)?
The IUPAC name of disodium bis(5-[5-(2-hydroxyphenyl)triazol-1-yl]pentanoate) (CID 137227826) is disodium bis(5-[5-(2-hydroxyphenyl)triazol-1-yl]pentanoate).
What is the SMILES notation for disodium bis(5-[5-(2-hydroxyphenyl)triazol-1-yl]pentanoate)?
The canonical SMILES for disodium bis(5-[5-(2-hydroxyphenyl)triazol-1-yl]pentanoate) is O=C([O-])CCCCn1nncc1-c1ccccc1O.O=C([O-])CCCCn1nncc1-c1ccccc1O.[Na+].[Na+].
What is the InChIKey of disodium bis(5-[5-(2-hydroxyphenyl)triazol-1-yl]pentanoate)?
The InChIKey is FQTRBOBLNUQOQK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H15N3O3.2Na/c2*17-12-6-2-1-5-10(12)11-9-14-15-16(11)8-4-3-7-13(18)19;;/h2*1-2,5-6,9,17H,3-4,7-8H2,(H,18,19);;/q;;2*+1/p-2.
What are the key properties of disodium bis(5-[5-(2-hydroxyphenyl)triazol-1-yl]pentanoate)?
disodium bis(5-[5-(2-hydroxyphenyl)triazol-1-yl]pentanoate) has a molecular weight of 566.53 g/mol, XLogP of -4.85, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(5-[5-(2-hydroxyphenyl)triazol-1-yl]pentanoate) is sourced from PubChem (CID 137227826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).