3-(4-aminobutanoyl)-5-N,6-N-bis(2-aminoethyl)-1,2,4-triazine-5,6-dicarboxamide

C13H22N8O3 — CID 59153905

IUPAC3-(4-aminobutanoyl)-5-N,6-N-bis(2-aminoethyl)-1,2,4-triazine-5,6-dicarboxamide
SMILESNCCCC(=O)c1nnc(C(=O)NCCN)c(C(=O)NCCN)n1
InChIInChI=1S/C13H22N8O3/c14-3-1-2-8(22)11-19-9(12(23)17-6-4-15)10(20-21-11)13(24)18-7-5-16/h1-7,14-16H2,(H,17,23)(H,18,24)
InChIKeyNUOUTTWYIOUCSY-UHFFFAOYSA-N
MW338.37 g/mol
LogP-2.83
Rot. Bonds10

About 3-(4-aminobutanoyl)-5-N,6-N-bis(2-aminoethyl)-1,2,4-triazine-5,6-dicarboxamide

3-(4-aminobutanoyl)-5-N,6-N-bis(2-aminoethyl)-1,2,4-triazine-5,6-dicarboxamide (PubChem CID 59153905) has the molecular formula C13H22N8O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 3-(4-aminobutanoyl)-5-N,6-N-bis(2-aminoethyl)-1,2,4-triazine-5,6-dicarboxamide.

Molecular Properties

Compound Name3-(4-aminobutanoyl)-5-N,6-N-bis(2-aminoethyl)-1,2,4-triazine-5,6-dicarboxamide
PubChem CID59153905
Molecular FormulaC13H22N8O3
Molecular Weight338.37 g/mol
Exact Mass338.18
IUPAC Name3-(4-aminobutanoyl)-5-N,6-N-bis(2-aminoethyl)-1,2,4-triazine-5,6-dicarboxamide
SMILESNCCCC(=O)c1nnc(C(=O)NCCN)c(C(=O)NCCN)n1
InChIInChI=1S/C13H22N8O3/c14-3-1-2-8(22)11-19-9(12(23)17-6-4-15)10(20-21-11)13(24)18-7-5-16/h1-7,14-16H2,(H,17,23)(H,18,24)
InChIKeyNUOUTTWYIOUCSY-UHFFFAOYSA-N
XLogP-2.83
TPSA192.00 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 5-2.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutanoyl)-5-N,6-N-bis(2-aminoethyl)-1,2,4-triazine-5,6-dicarboxamide?
The IUPAC name of 3-(4-aminobutanoyl)-5-N,6-N-bis(2-aminoethyl)-1,2,4-triazine-5,6-dicarboxamide (CID 59153905) is 3-(4-aminobutanoyl)-5-N,6-N-bis(2-aminoethyl)-1,2,4-triazine-5,6-dicarboxamide.
What is the SMILES notation for 3-(4-aminobutanoyl)-5-N,6-N-bis(2-aminoethyl)-1,2,4-triazine-5,6-dicarboxamide?
The canonical SMILES for 3-(4-aminobutanoyl)-5-N,6-N-bis(2-aminoethyl)-1,2,4-triazine-5,6-dicarboxamide is NCCCC(=O)c1nnc(C(=O)NCCN)c(C(=O)NCCN)n1.
What is the InChIKey of 3-(4-aminobutanoyl)-5-N,6-N-bis(2-aminoethyl)-1,2,4-triazine-5,6-dicarboxamide?
The InChIKey is NUOUTTWYIOUCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N8O3/c14-3-1-2-8(22)11-19-9(12(23)17-6-4-15)10(20-21-11)13(24)18-7-5-16/h1-7,14-16H2,(H,17,23)(H,18,24).
What are the key properties of 3-(4-aminobutanoyl)-5-N,6-N-bis(2-aminoethyl)-1,2,4-triazine-5,6-dicarboxamide?
3-(4-aminobutanoyl)-5-N,6-N-bis(2-aminoethyl)-1,2,4-triazine-5,6-dicarboxamide has a molecular weight of 338.37 g/mol, XLogP of -2.83, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutanoyl)-5-N,6-N-bis(2-aminoethyl)-1,2,4-triazine-5,6-dicarboxamide is sourced from PubChem (CID 59153905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).