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

C9H16N6O — CID 136923001

IUPAC3-[4-(2-aminoethyl)piperazin-1-yl]-4H-1,2,4-triazin-5-one
SMILESNCCN1CCN(c2nncc(=O)[nH]2)CC1
InChIInChI=1S/C9H16N6O/c10-1-2-14-3-5-15(6-4-14)9-12-8(16)7-11-13-9/h7H,1-6,10H2,(H,12,13,16)
InChIKeyMRPVFPZYQYRXPR-UHFFFAOYSA-N
MW224.27 g/mol
LogP-1.75
Rot. Bonds3

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

3-[4-(2-aminoethyl)piperazin-1-yl]-4H-1,2,4-triazin-5-one (PubChem CID 136923001) has the molecular formula C9H16N6O and a molecular weight of 224.27 g/mol. Its IUPAC name is 3-[4-(2-aminoethyl)piperazin-1-yl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[4-(2-aminoethyl)piperazin-1-yl]-4H-1,2,4-triazin-5-one
PubChem CID136923001
Molecular FormulaC9H16N6O
Molecular Weight224.27 g/mol
Exact Mass224.14
IUPAC Name3-[4-(2-aminoethyl)piperazin-1-yl]-4H-1,2,4-triazin-5-one
SMILESNCCN1CCN(c2nncc(=O)[nH]2)CC1
InChIInChI=1S/C9H16N6O/c10-1-2-14-3-5-15(6-4-14)9-12-8(16)7-11-13-9/h7H,1-6,10H2,(H,12,13,16)
InChIKeyMRPVFPZYQYRXPR-UHFFFAOYSA-N
XLogP-1.75
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 5-1.75
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]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[4-(2-aminoethyl)piperazin-1-yl]-4H-1,2,4-triazin-5-one (CID 136923001) is 3-[4-(2-aminoethyl)piperazin-1-yl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[4-(2-aminoethyl)piperazin-1-yl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[4-(2-aminoethyl)piperazin-1-yl]-4H-1,2,4-triazin-5-one is NCCN1CCN(c2nncc(=O)[nH]2)CC1.
What is the InChIKey of 3-[4-(2-aminoethyl)piperazin-1-yl]-4H-1,2,4-triazin-5-one?
The InChIKey is MRPVFPZYQYRXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O/c10-1-2-14-3-5-15(6-4-14)9-12-8(16)7-11-13-9/h7H,1-6,10H2,(H,12,13,16).
What are the key properties of 3-[4-(2-aminoethyl)piperazin-1-yl]-4H-1,2,4-triazin-5-one?
3-[4-(2-aminoethyl)piperazin-1-yl]-4H-1,2,4-triazin-5-one has a molecular weight of 224.27 g/mol, XLogP of -1.75, 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]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136923001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).