4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one

C25H31N5O2S — CID 3640937

IUPAC4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
SMILESCCn1c(SCCCC(=O)N2CCN(c3ccccc3OC)CC2)nnc1-c1ccccc1
InChIInChI=1S/C25H31N5O2S/c1-3-30-24(20-10-5-4-6-11-20)26-27-25(30)33-19-9-14-23(31)29-17-15-28(16-18-29)21-12-7-8-13-22(21)32-2/h4-8,10-13H,3,9,14-19H2,1-2H3
InChIKeyXOVJWYZLBNRDJJ-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.19
Rot. Bonds9

About 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one

4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one (PubChem CID 3640937) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
PubChem CID3640937
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC Name4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
SMILESCCn1c(SCCCC(=O)N2CCN(c3ccccc3OC)CC2)nnc1-c1ccccc1
InChIInChI=1S/C25H31N5O2S/c1-3-30-24(20-10-5-4-6-11-20)26-27-25(30)33-19-9-14-23(31)29-17-15-28(16-18-29)21-12-7-8-13-22(21)32-2/h4-8,10-13H,3,9,14-19H2,1-2H3
InChIKeyXOVJWYZLBNRDJJ-UHFFFAOYSA-N
XLogP4.19
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-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

Related Compounds

1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 4036060
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 4796208
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 42734355
1-[4-(2-methoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 3446534
1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
CID 5112239
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 7160812
4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 3964699
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 42742442
1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one
CID 156635306
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24567663
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2943015
1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 42735119

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one (CID 3640937) is 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one is CCn1c(SCCCC(=O)N2CCN(c3ccccc3OC)CC2)nnc1-c1ccccc1.
What is the InChIKey of 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one?
The InChIKey is XOVJWYZLBNRDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-3-30-24(20-10-5-4-6-11-20)26-27-25(30)33-19-9-14-23(31)29-17-15-28(16-18-29)21-12-7-8-13-22(21)32-2/h4-8,10-13H,3,9,14-19H2,1-2H3.
What are the key properties of 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one?
4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one has a molecular weight of 465.62 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 3640937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).