1-(4-acetylpiperazin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C12H19N5O2S — CID 9373164

IUPAC1-(4-acetylpiperazin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(=O)N1CCN(C(=O)CSc2nnc(C)n2C)CC1
InChIInChI=1S/C12H19N5O2S/c1-9-13-14-12(15(9)3)20-8-11(19)17-6-4-16(5-7-17)10(2)18/h4-8H2,1-3H3
InChIKeyHFEMYGOMRYAKNB-UHFFFAOYSA-N
MW297.38 g/mol
LogP-0.09
Rot. Bonds3

About 1-(4-acetylpiperazin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(4-acetylpiperazin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 9373164) has the molecular formula C12H19N5O2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID9373164
Molecular FormulaC12H19N5O2S
Molecular Weight297.38 g/mol
Exact Mass297.13
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(=O)N1CCN(C(=O)CSc2nnc(C)n2C)CC1
InChIInChI=1S/C12H19N5O2S/c1-9-13-14-12(15(9)3)20-8-11(19)17-6-4-16(5-7-17)10(2)18/h4-8H2,1-3H3
InChIKeyHFEMYGOMRYAKNB-UHFFFAOYSA-N
XLogP-0.09
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-acetylpiperazin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 9373164) is 1-(4-acetylpiperazin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CC(=O)N1CCN(C(=O)CSc2nnc(C)n2C)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is HFEMYGOMRYAKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2S/c1-9-13-14-12(15(9)3)20-8-11(19)17-6-4-16(5-7-17)10(2)18/h4-8H2,1-3H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-acetylpiperazin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 297.38 g/mol, XLogP of -0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 9373164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).