3-N,5-N,6-N-tris(2-aminoethyl)-1,2,4-triazine-3,5,6-tricarboxamide

C12H21N9O3 — CID 70928482

IUPAC3-N,5-N,6-N-tris(2-aminoethyl)-1,2,4-triazine-3,5,6-tricarboxamide
SMILESNCCNC(=O)c1nnc(C(=O)NCCN)c(C(=O)NCCN)n1
InChIInChI=1S/C12H21N9O3/c13-1-4-16-10(22)7-8(11(23)17-5-2-14)20-21-9(19-7)12(24)18-6-3-15/h1-6,13-15H2,(H,16,22)(H,17,23)(H,18,24)
InChIKeyRASFXUVSYXHCEB-UHFFFAOYSA-N
MW339.36 g/mol
LogP-4.06
Rot. Bonds9

About 3-N,5-N,6-N-tris(2-aminoethyl)-1,2,4-triazine-3,5,6-tricarboxamide

3-N,5-N,6-N-tris(2-aminoethyl)-1,2,4-triazine-3,5,6-tricarboxamide (PubChem CID 70928482) has the molecular formula C12H21N9O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 3-N,5-N,6-N-tris(2-aminoethyl)-1,2,4-triazine-3,5,6-tricarboxamide.

Molecular Properties

Compound Name3-N,5-N,6-N-tris(2-aminoethyl)-1,2,4-triazine-3,5,6-tricarboxamide
PubChem CID70928482
Molecular FormulaC12H21N9O3
Molecular Weight339.36 g/mol
Exact Mass339.18
IUPAC Name3-N,5-N,6-N-tris(2-aminoethyl)-1,2,4-triazine-3,5,6-tricarboxamide
SMILESNCCNC(=O)c1nnc(C(=O)NCCN)c(C(=O)NCCN)n1
InChIInChI=1S/C12H21N9O3/c13-1-4-16-10(22)7-8(11(23)17-5-2-14)20-21-9(19-7)12(24)18-6-3-15/h1-6,13-15H2,(H,16,22)(H,17,23)(H,18,24)
InChIKeyRASFXUVSYXHCEB-UHFFFAOYSA-N
XLogP-4.06
TPSA204.03 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.36
LogP ≤ 5-4.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-N,5-N,6-N-tris(2-aminoethyl)-1,2,4-triazine-3,5,6-tricarboxamide?
The IUPAC name of 3-N,5-N,6-N-tris(2-aminoethyl)-1,2,4-triazine-3,5,6-tricarboxamide (CID 70928482) is 3-N,5-N,6-N-tris(2-aminoethyl)-1,2,4-triazine-3,5,6-tricarboxamide.
What is the SMILES notation for 3-N,5-N,6-N-tris(2-aminoethyl)-1,2,4-triazine-3,5,6-tricarboxamide?
The canonical SMILES for 3-N,5-N,6-N-tris(2-aminoethyl)-1,2,4-triazine-3,5,6-tricarboxamide is NCCNC(=O)c1nnc(C(=O)NCCN)c(C(=O)NCCN)n1.
What is the InChIKey of 3-N,5-N,6-N-tris(2-aminoethyl)-1,2,4-triazine-3,5,6-tricarboxamide?
The InChIKey is RASFXUVSYXHCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N9O3/c13-1-4-16-10(22)7-8(11(23)17-5-2-14)20-21-9(19-7)12(24)18-6-3-15/h1-6,13-15H2,(H,16,22)(H,17,23)(H,18,24).
What are the key properties of 3-N,5-N,6-N-tris(2-aminoethyl)-1,2,4-triazine-3,5,6-tricarboxamide?
3-N,5-N,6-N-tris(2-aminoethyl)-1,2,4-triazine-3,5,6-tricarboxamide has a molecular weight of 339.36 g/mol, XLogP of -4.06, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,5-N,6-N-tris(2-aminoethyl)-1,2,4-triazine-3,5,6-tricarboxamide is sourced from PubChem (CID 70928482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).