1-(4-ethyl-2,2-dimethylpiperazin-1-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one

C20H29N5OS — CID 167856183

IUPAC1-(4-ethyl-2,2-dimethylpiperazin-1-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
SMILESCCN1CCN(C(=O)CCn2c(-c3ccc(C)cc3)n[nH]c2=S)C(C)(C)C1
InChIInChI=1S/C20H29N5OS/c1-5-23-12-13-25(20(3,4)14-23)17(26)10-11-24-18(21-22-19(24)27)16-8-6-15(2)7-9-16/h6-9H,5,10-14H2,1-4H3,(H,22,27)
InChIKeyIXKPXQFNPIIRCV-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.25
Rot. Bonds5

About 1-(4-ethyl-2,2-dimethylpiperazin-1-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one

1-(4-ethyl-2,2-dimethylpiperazin-1-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one (PubChem CID 167856183) has the molecular formula C20H29N5OS and a molecular weight of 387.55 g/mol. Its IUPAC name is 1-(4-ethyl-2,2-dimethylpiperazin-1-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-ethyl-2,2-dimethylpiperazin-1-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
PubChem CID167856183
Molecular FormulaC20H29N5OS
Molecular Weight387.55 g/mol
Exact Mass387.21
IUPAC Name1-(4-ethyl-2,2-dimethylpiperazin-1-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
SMILESCCN1CCN(C(=O)CCn2c(-c3ccc(C)cc3)n[nH]c2=S)C(C)(C)C1
InChIInChI=1S/C20H29N5OS/c1-5-23-12-13-25(20(3,4)14-23)17(26)10-11-24-18(21-22-19(24)27)16-8-6-15(2)7-9-16/h6-9H,5,10-14H2,1-4H3,(H,22,27)
InChIKeyIXKPXQFNPIIRCV-UHFFFAOYSA-N
XLogP3.25
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-ethyl-2,2-dimethylpiperazin-1-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one 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-ethyl-2,2-dimethylpiperazin-1-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one?
The IUPAC name of 1-(4-ethyl-2,2-dimethylpiperazin-1-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one (CID 167856183) is 1-(4-ethyl-2,2-dimethylpiperazin-1-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one.
What is the SMILES notation for 1-(4-ethyl-2,2-dimethylpiperazin-1-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one?
The canonical SMILES for 1-(4-ethyl-2,2-dimethylpiperazin-1-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one is CCN1CCN(C(=O)CCn2c(-c3ccc(C)cc3)n[nH]c2=S)C(C)(C)C1.
What is the InChIKey of 1-(4-ethyl-2,2-dimethylpiperazin-1-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one?
The InChIKey is IXKPXQFNPIIRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS/c1-5-23-12-13-25(20(3,4)14-23)17(26)10-11-24-18(21-22-19(24)27)16-8-6-15(2)7-9-16/h6-9H,5,10-14H2,1-4H3,(H,22,27).
What are the key properties of 1-(4-ethyl-2,2-dimethylpiperazin-1-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one?
1-(4-ethyl-2,2-dimethylpiperazin-1-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one has a molecular weight of 387.55 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-2,2-dimethylpiperazin-1-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one is sourced from PubChem (CID 167856183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).