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

C11H19N5OS — CID 9373175

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1nnc(SCC(=O)N2CCN(C)CC2)n1C
InChIInChI=1S/C11H19N5OS/c1-9-12-13-11(15(9)3)18-8-10(17)16-6-4-14(2)5-7-16/h4-8H2,1-3H3
InChIKeyVGGCUELYJXRTHS-UHFFFAOYSA-N
MW269.37 g/mol
LogP-0.01
Rot. Bonds3

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 9373175) has the molecular formula C11H19N5OS and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID9373175
Molecular FormulaC11H19N5OS
Molecular Weight269.37 g/mol
Exact Mass269.13
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1nnc(SCC(=O)N2CCN(C)CC2)n1C
InChIInChI=1S/C11H19N5OS/c1-9-12-13-11(15(9)3)18-8-10(17)16-6-4-14(2)5-7-16/h4-8H2,1-3H3
InChIKeyVGGCUELYJXRTHS-UHFFFAOYSA-N
XLogP-0.01
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone (CID 9373175) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone is Cc1nnc(SCC(=O)N2CCN(C)CC2)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is VGGCUELYJXRTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5OS/c1-9-12-13-11(15(9)3)18-8-10(17)16-6-4-14(2)5-7-16/h4-8H2,1-3H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 269.37 g/mol, XLogP of -0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 9373175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).