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

C10H8N6O4 — CID 174387305

IUPACbis(1,3,5-triazin-2-yl) butanedioate
SMILESO=C(CCC(=O)Oc1ncncn1)Oc1ncncn1
InChIInChI=1S/C10H8N6O4/c17-7(19-9-13-3-11-4-14-9)1-2-8(18)20-10-15-5-12-6-16-10/h3-6H,1-2H2
InChIKeyBBGJOYMQRMOYOL-UHFFFAOYSA-N
MW276.21 g/mol
LogP-0.65
Rot. Bonds5

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

bis(1,3,5-triazin-2-yl) butanedioate (PubChem CID 174387305) has the molecular formula C10H8N6O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is bis(1,3,5-triazin-2-yl) butanedioate.

Molecular Properties

Compound Namebis(1,3,5-triazin-2-yl) butanedioate
PubChem CID174387305
Molecular FormulaC10H8N6O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Namebis(1,3,5-triazin-2-yl) butanedioate
SMILESO=C(CCC(=O)Oc1ncncn1)Oc1ncncn1
InChIInChI=1S/C10H8N6O4/c17-7(19-9-13-3-11-4-14-9)1-2-8(18)20-10-15-5-12-6-16-10/h3-6H,1-2H2
InChIKeyBBGJOYMQRMOYOL-UHFFFAOYSA-N
XLogP-0.65
TPSA129.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis(1,3,5-triazin-2-yl) butanedioate?
The IUPAC name of bis(1,3,5-triazin-2-yl) butanedioate (CID 174387305) is bis(1,3,5-triazin-2-yl) butanedioate.
What is the SMILES notation for bis(1,3,5-triazin-2-yl) butanedioate?
The canonical SMILES for bis(1,3,5-triazin-2-yl) butanedioate is O=C(CCC(=O)Oc1ncncn1)Oc1ncncn1.
What is the InChIKey of bis(1,3,5-triazin-2-yl) butanedioate?
The InChIKey is BBGJOYMQRMOYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N6O4/c17-7(19-9-13-3-11-4-14-9)1-2-8(18)20-10-15-5-12-6-16-10/h3-6H,1-2H2.
What are the key properties of bis(1,3,5-triazin-2-yl) butanedioate?
bis(1,3,5-triazin-2-yl) butanedioate has a molecular weight of 276.21 g/mol, XLogP of -0.65, 5 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) butanedioate is sourced from PubChem (CID 174387305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).