3-[4-(2-aminoethyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one

C10H18N6O — CID 136923000

IUPAC3-[4-(2-aminoethyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N2CCN(CCN)CC2)[nH]c1=O
InChIInChI=1S/C10H18N6O/c1-8-9(17)12-10(14-13-8)16-6-4-15(3-2-11)5-7-16/h2-7,11H2,1H3,(H,12,14,17)
InChIKeyLXZIWBXOHGQRRG-UHFFFAOYSA-N
MW238.29 g/mol
LogP-1.45
Rot. Bonds3

About 3-[4-(2-aminoethyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one

3-[4-(2-aminoethyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 136923000) has the molecular formula C10H18N6O and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-[4-(2-aminoethyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[4-(2-aminoethyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID136923000
Molecular FormulaC10H18N6O
Molecular Weight238.29 g/mol
Exact Mass238.15
IUPAC Name3-[4-(2-aminoethyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N2CCN(CCN)CC2)[nH]c1=O
InChIInChI=1S/C10H18N6O/c1-8-9(17)12-10(14-13-8)16-6-4-15(3-2-11)5-7-16/h2-7,11H2,1H3,(H,12,14,17)
InChIKeyLXZIWBXOHGQRRG-UHFFFAOYSA-N
XLogP-1.45
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[4-(2-aminoethyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one (CID 136923000) is 3-[4-(2-aminoethyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[4-(2-aminoethyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[4-(2-aminoethyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(N2CCN(CCN)CC2)[nH]c1=O.
What is the InChIKey of 3-[4-(2-aminoethyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is LXZIWBXOHGQRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N6O/c1-8-9(17)12-10(14-13-8)16-6-4-15(3-2-11)5-7-16/h2-7,11H2,1H3,(H,12,14,17).
What are the key properties of 3-[4-(2-aminoethyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[4-(2-aminoethyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 238.29 g/mol, XLogP of -1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoethyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136923000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).