2-[4-(3-aminopropyl)triazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

C12H22N6O — CID 106221300

IUPAC2-[4-(3-aminopropyl)triazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2cc(CCCN)nn2)CC1
InChIInChI=1S/C12H22N6O/c1-16-5-7-17(8-6-16)12(19)10-18-9-11(14-15-18)3-2-4-13/h9H,2-8,10,13H2,1H3
InChIKeyQVEJWLULVZFEGD-UHFFFAOYSA-N
MW266.35 g/mol
LogP-1.06
Rot. Bonds5

About 2-[4-(3-aminopropyl)triazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[4-(3-aminopropyl)triazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 106221300) has the molecular formula C12H22N6O and a molecular weight of 266.35 g/mol. Its IUPAC name is 2-[4-(3-aminopropyl)triazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(3-aminopropyl)triazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID106221300
Molecular FormulaC12H22N6O
Molecular Weight266.35 g/mol
Exact Mass266.19
IUPAC Name2-[4-(3-aminopropyl)triazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2cc(CCCN)nn2)CC1
InChIInChI=1S/C12H22N6O/c1-16-5-7-17(8-6-16)12(19)10-18-9-11(14-15-18)3-2-4-13/h9H,2-8,10,13H2,1H3
InChIKeyQVEJWLULVZFEGD-UHFFFAOYSA-N
XLogP-1.06
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-[4-(3-aminopropyl)triazol-1-yl]ethanone
CID 106221205
2-[4-(3-aminopropyl)triazol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 106220969
2-[4-(3-aminopropyl)triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
CID 106220762
2-amino-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735191
2-[4-(3-aminopropyl)triazol-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 106221203
1-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]pyrrolidin-2-one
CID 106209486
2-[4-(4-aminobutyl)triazol-1-yl]-N-methylacetamide
CID 106209353
2-[4-(3-aminopropyl)triazol-1-yl]-N-ethyl-N-methylacetamide
CID 106221459
2-[4-(3-aminopropyl)triazol-1-yl]-N-cyclopropyl-N-methylacetamide
CID 106221307
2-[4-(2-hydroxyethyl)triazol-1-yl]-1-morpholin-4-ylethanone
CID 62399432
methyl N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]carbamate
CID 106221194
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 106220994

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminopropyl)triazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(3-aminopropyl)triazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 106221300) is 2-[4-(3-aminopropyl)triazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(3-aminopropyl)triazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(3-aminopropyl)triazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cn2cc(CCCN)nn2)CC1.
What is the InChIKey of 2-[4-(3-aminopropyl)triazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is QVEJWLULVZFEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6O/c1-16-5-7-17(8-6-16)12(19)10-18-9-11(14-15-18)3-2-4-13/h9H,2-8,10,13H2,1H3.
What are the key properties of 2-[4-(3-aminopropyl)triazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-(3-aminopropyl)triazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 266.35 g/mol, XLogP of -1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminopropyl)triazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 106221300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).