1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

C16H28N6O — CID 72870073

IUPAC1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nnc(CN3CCN(C)CC3)n2C)CC1
InChIInChI=1S/C16H28N6O/c1-13(23)22-6-4-14(5-7-22)16-18-17-15(20(16)3)12-21-10-8-19(2)9-11-21/h14H,4-12H2,1-3H3
InChIKeyZXTXWTXMUXZMKP-UHFFFAOYSA-N
MW320.44 g/mol
LogP0.29
Rot. Bonds3

About 1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 72870073) has the molecular formula C16H28N6O and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
PubChem CID72870073
Molecular FormulaC16H28N6O
Molecular Weight320.44 g/mol
Exact Mass320.23
IUPAC Name1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nnc(CN3CCN(C)CC3)n2C)CC1
InChIInChI=1S/C16H28N6O/c1-13(23)22-6-4-14(5-7-22)16-18-17-15(20(16)3)12-21-10-8-19(2)9-11-21/h14H,4-12H2,1-3H3
InChIKeyZXTXWTXMUXZMKP-UHFFFAOYSA-N
XLogP0.29
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-cyclopropylmethanone
CID 72907262
cycloheptyl-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70750964
1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 70788572
1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methoxyethanone
CID 72916711
4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N-propan-2-ylpiperidine-1-carboxamide
CID 70753601
1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]pentan-1-one
CID 72864159
cyclopropyl-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70766585
3-amino-1-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
CID 70732028
1-[[5-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylpiperazine
CID 72872598
[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 72908429
(3-hydroxy-2-pyridinyl)-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72917230
[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 72920446

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (CID 72870073) is 1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2nnc(CN3CCN(C)CC3)n2C)CC1.
What is the InChIKey of 1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is ZXTXWTXMUXZMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O/c1-13(23)22-6-4-14(5-7-22)16-18-17-15(20(16)3)12-21-10-8-19(2)9-11-21/h14H,4-12H2,1-3H3.
What are the key properties of 1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 320.44 g/mol, XLogP of 0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 72870073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).