bis(1,3,5-triazin-2-yl) hexanedioate

C12H12N6O4 — CID 174656301

IUPACbis(1,3,5-triazin-2-yl) hexanedioate
SMILESO=C(CCCCC(=O)Oc1ncncn1)Oc1ncncn1
InChIInChI=1S/C12H12N6O4/c19-9(21-11-15-5-13-6-16-11)3-1-2-4-10(20)22-12-17-7-14-8-18-12/h5-8H,1-4H2
InChIKeyZWJRDZNOZGNLNQ-UHFFFAOYSA-N
MW304.27 g/mol
LogP0.13
Rot. Bonds7

About bis(1,3,5-triazin-2-yl) hexanedioate

bis(1,3,5-triazin-2-yl) hexanedioate (PubChem CID 174656301) has the molecular formula C12H12N6O4 and a molecular weight of 304.27 g/mol. Its IUPAC name is bis(1,3,5-triazin-2-yl) hexanedioate.

Molecular Properties

Compound Namebis(1,3,5-triazin-2-yl) hexanedioate
PubChem CID174656301
Molecular FormulaC12H12N6O4
Molecular Weight304.27 g/mol
Exact Mass304.09
IUPAC Namebis(1,3,5-triazin-2-yl) hexanedioate
SMILESO=C(CCCCC(=O)Oc1ncncn1)Oc1ncncn1
InChIInChI=1S/C12H12N6O4/c19-9(21-11-15-5-13-6-16-11)3-1-2-4-10(20)22-12-17-7-14-8-18-12/h5-8H,1-4H2
InChIKeyZWJRDZNOZGNLNQ-UHFFFAOYSA-N
XLogP0.13
TPSA129.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Bis(1,3,5-triazin-2-yl) butanedioate
CID 174387305
Sodium;hydride;1,3,5-triazin-2-yl hexanoate
CID 174730928
1,3,5-Triazin-2-yl hexanoate
CID 174730929

Frequently Asked Questions

What is the IUPAC name of bis(1,3,5-triazin-2-yl) hexanedioate?
The IUPAC name of bis(1,3,5-triazin-2-yl) hexanedioate (CID 174656301) is bis(1,3,5-triazin-2-yl) hexanedioate.
What is the SMILES notation for bis(1,3,5-triazin-2-yl) hexanedioate?
The canonical SMILES for bis(1,3,5-triazin-2-yl) hexanedioate is O=C(CCCCC(=O)Oc1ncncn1)Oc1ncncn1.
What is the InChIKey of bis(1,3,5-triazin-2-yl) hexanedioate?
The InChIKey is ZWJRDZNOZGNLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O4/c19-9(21-11-15-5-13-6-16-11)3-1-2-4-10(20)22-12-17-7-14-8-18-12/h5-8H,1-4H2.
What are the key properties of bis(1,3,5-triazin-2-yl) hexanedioate?
bis(1,3,5-triazin-2-yl) hexanedioate has a molecular weight of 304.27 g/mol, XLogP of 0.13, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3,5-triazin-2-yl) hexanedioate is sourced from PubChem (CID 174656301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).