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

C16H21N7O3 — CID 136923023

IUPAC3-[4-(2-aminoethyl)piperazin-1-yl]-6-[(2-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESNCCN1CCN(c2nnc(Cc3ccccc3[N+](=O)[O-])c(=O)[nH]2)CC1
InChIInChI=1S/C16H21N7O3/c17-5-6-21-7-9-22(10-8-21)16-18-15(24)13(19-20-16)11-12-3-1-2-4-14(12)23(25)26/h1-4H,5-11,17H2,(H,18,20,24)
InChIKeyMBWOCHUELYUUCZ-UHFFFAOYSA-N
MW359.39 g/mol
LogP-0.26
Rot. Bonds6

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

3-[4-(2-aminoethyl)piperazin-1-yl]-6-[(2-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 136923023) has the molecular formula C16H21N7O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 3-[4-(2-aminoethyl)piperazin-1-yl]-6-[(2-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[4-(2-aminoethyl)piperazin-1-yl]-6-[(2-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID136923023
Molecular FormulaC16H21N7O3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Name3-[4-(2-aminoethyl)piperazin-1-yl]-6-[(2-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESNCCN1CCN(c2nnc(Cc3ccccc3[N+](=O)[O-])c(=O)[nH]2)CC1
InChIInChI=1S/C16H21N7O3/c17-5-6-21-7-9-22(10-8-21)16-18-15(24)13(19-20-16)11-12-3-1-2-4-14(12)23(25)26/h1-4H,5-11,17H2,(H,18,20,24)
InChIKeyMBWOCHUELYUUCZ-UHFFFAOYSA-N
XLogP-0.26
TPSA134.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-aminoethyl)piperazin-1-yl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136923000
2-[4-(2-aminoethyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 136923010
2-[4-[(7-nitro-2H-benzimidazol-4-yl)methyl]piperazin-1-yl]ethanamine
CID 134354662
3-[(2-nitrophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 135667644
5-[(2-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one
CID 11500517
2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 28913887
2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride
CID 17384295
1-(4-chlorophenyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 785844
[1-[2-(2-nitrophenyl)ethyl]piperidin-3-yl]methanamine
CID 63061791
5-[(2-nitrophenyl)methyl]-1H-1,2,4-triazole
CID 23317335
N-[(2-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 28654094
2-(2-nitrophenyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 60545132

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethyl)piperazin-1-yl]-6-[(2-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[4-(2-aminoethyl)piperazin-1-yl]-6-[(2-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one (CID 136923023) is 3-[4-(2-aminoethyl)piperazin-1-yl]-6-[(2-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[4-(2-aminoethyl)piperazin-1-yl]-6-[(2-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[4-(2-aminoethyl)piperazin-1-yl]-6-[(2-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one is NCCN1CCN(c2nnc(Cc3ccccc3[N+](=O)[O-])c(=O)[nH]2)CC1.
What is the InChIKey of 3-[4-(2-aminoethyl)piperazin-1-yl]-6-[(2-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is MBWOCHUELYUUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O3/c17-5-6-21-7-9-22(10-8-21)16-18-15(24)13(19-20-16)11-12-3-1-2-4-14(12)23(25)26/h1-4H,5-11,17H2,(H,18,20,24).
What are the key properties of 3-[4-(2-aminoethyl)piperazin-1-yl]-6-[(2-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one?
3-[4-(2-aminoethyl)piperazin-1-yl]-6-[(2-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 359.39 g/mol, XLogP of -0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoethyl)piperazin-1-yl]-6-[(2-nitrophenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136923023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).