4-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-3-methylpiperazine-2,6-dione

C10H14N6O3 — CID 115460051

IUPAC4-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)Cn1cc(CN)nn1
InChIInChI=1S/C10H14N6O3/c1-6-10(19)12-8(17)4-16(6)9(18)5-15-3-7(2-11)13-14-15/h3,6H,2,4-5,11H2,1H3,(H,12,17,19)
InChIKeyHTWLZXZLUPMCIA-UHFFFAOYSA-N
MW266.26 g/mol
LogP-2.39
Rot. Bonds3

About 4-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-3-methylpiperazine-2,6-dione

4-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-3-methylpiperazine-2,6-dione (PubChem CID 115460051) has the molecular formula C10H14N6O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is 4-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-3-methylpiperazine-2,6-dione
PubChem CID115460051
Molecular FormulaC10H14N6O3
Molecular Weight266.26 g/mol
Exact Mass266.11
IUPAC Name4-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)Cn1cc(CN)nn1
InChIInChI=1S/C10H14N6O3/c1-6-10(19)12-8(17)4-16(6)9(18)5-15-3-7(2-11)13-14-15/h3,6H,2,4-5,11H2,1H3,(H,12,17,19)
InChIKeyHTWLZXZLUPMCIA-UHFFFAOYSA-N
XLogP-2.39
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 5-2.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-propanoylpiperazine-2,6-dione
CID 66061335
1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-6-methylpiperidine-3-carboxamide
CID 115459404
1-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 66288109
3-methyl-4-(2-methylsulfanylacetyl)piperazine-2,6-dione
CID 66063866
4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-methylpiperazine-2,6-dione
CID 66061926
2-[4-(aminomethyl)triazol-1-yl]-1-(5-ethyl-2-methylmorpholin-4-yl)ethanone
CID 115459017
2-amino-N-[2-(2-methyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]acetamide
CID 66061602
2-[4-(aminomethyl)triazol-1-yl]-1-(2-cyclopentylpyrrolidin-1-yl)ethanone
CID 115459724
4-[4-(aminomethyl)benzoyl]-3-methylpiperazine-2,6-dione
CID 66063044
2-[4-(aminomethyl)triazol-1-yl]-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanone
CID 115460124
1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 115459499
(2S,4S)-1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 115459973

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-3-methylpiperazine-2,6-dione (CID 115460051) is 4-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1C(=O)Cn1cc(CN)nn1.
What is the InChIKey of 4-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-3-methylpiperazine-2,6-dione?
The InChIKey is HTWLZXZLUPMCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O3/c1-6-10(19)12-8(17)4-16(6)9(18)5-15-3-7(2-11)13-14-15/h3,6H,2,4-5,11H2,1H3,(H,12,17,19).
What are the key properties of 4-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-3-methylpiperazine-2,6-dione?
4-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-3-methylpiperazine-2,6-dione has a molecular weight of 266.26 g/mol, XLogP of -2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 115460051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).