1-[2-methyl-4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone

C25H29N5O3S — CID 42734203

IUPAC1-[2-methyl-4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone
SMILESCc1ccccc1-n1c(C)nnc1SCC(=O)N1CCN(C(=O)COc2ccccc2)C(C)C1
InChIInChI=1S/C25H29N5O3S/c1-18-9-7-8-12-22(18)30-20(3)26-27-25(30)34-17-24(32)28-13-14-29(19(2)15-28)23(31)16-33-21-10-5-4-6-11-21/h4-12,19H,13-17H2,1-3H3
InChIKeyKRPSMBZURJSZGA-UHFFFAOYSA-N
MW479.61 g/mol
LogP3.11
Rot. Bonds7

About 1-[2-methyl-4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone

1-[2-methyl-4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone (PubChem CID 42734203) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 1-[2-methyl-4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[2-methyl-4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone
PubChem CID42734203
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name1-[2-methyl-4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone
SMILESCc1ccccc1-n1c(C)nnc1SCC(=O)N1CCN(C(=O)COc2ccccc2)C(C)C1
InChIInChI=1S/C25H29N5O3S/c1-18-9-7-8-12-22(18)30-20(3)26-27-25(30)34-17-24(32)28-13-14-29(19(2)15-28)23(31)16-33-21-10-5-4-6-11-21/h4-12,19H,13-17H2,1-3H3
InChIKeyKRPSMBZURJSZGA-UHFFFAOYSA-N
XLogP3.11
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-methyl-4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone 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-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone
CID 3615670
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2544184
1-(azepan-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40550191
4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butan-1-one
CID 42734214
N,N-dimethyl-2-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide
CID 9488003
1-[4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 4019113
1-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 42734213
1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 42734233
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46787950
1-[4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one
CID 42734234
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 40663614
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2528779

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[2-methyl-4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone (CID 42734203) is 1-[2-methyl-4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[2-methyl-4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[2-methyl-4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone is Cc1ccccc1-n1c(C)nnc1SCC(=O)N1CCN(C(=O)COc2ccccc2)C(C)C1.
What is the InChIKey of 1-[2-methyl-4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is KRPSMBZURJSZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-18-9-7-8-12-22(18)30-20(3)26-27-25(30)34-17-24(32)28-13-14-29(19(2)15-28)23(31)16-33-21-10-5-4-6-11-21/h4-12,19H,13-17H2,1-3H3.
What are the key properties of 1-[2-methyl-4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone?
1-[2-methyl-4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 479.61 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 42734203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).