1-[4-[2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one

C32H35N5O2S — CID 3531132

IUPAC1-[4-[2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
SMILESCc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCN(C(=O)CCc3ccccc3)C(C)C2)c1
InChIInChI=1S/C32H35N5O2S/c1-24-10-9-15-28(20-24)37-29(21-27-13-7-4-8-14-27)33-34-32(37)40-23-31(39)35-18-19-36(25(2)22-35)30(38)17-16-26-11-5-3-6-12-26/h3-15,20,25H,16-19,21-23H2,1-2H3
InChIKeyYKMWXZPLALCQJX-UHFFFAOYSA-N
MW553.73 g/mol
LogP4.95
Rot. Bonds9

About 1-[4-[2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one

1-[4-[2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 3531132) has the molecular formula C32H35N5O2S and a molecular weight of 553.73 g/mol. Its IUPAC name is 1-[4-[2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
PubChem CID3531132
Molecular FormulaC32H35N5O2S
Molecular Weight553.73 g/mol
Exact Mass553.25
IUPAC Name1-[4-[2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
SMILESCc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCN(C(=O)CCc3ccccc3)C(C)C2)c1
InChIInChI=1S/C32H35N5O2S/c1-24-10-9-15-28(20-24)37-29(21-27-13-7-4-8-14-27)33-34-32(37)40-23-31(39)35-18-19-36(25(2)22-35)30(38)17-16-26-11-5-3-6-12-26/h3-15,20,25H,16-19,21-23H2,1-2H3
InChIKeyYKMWXZPLALCQJX-UHFFFAOYSA-N
XLogP4.95
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.73
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-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-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 4019113
5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]pentan-1-one
CID 42731565
1-[4-[4-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one
CID 4644216
1-[4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]pentan-1-one
CID 3975567
methyl 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7212090
4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]butan-1-one
CID 4022808
3-benzyl-4-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazole
CID 126110881
5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]pentan-1-one
CID 4240144
5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]pentan-1-one
CID 3307950
1-[4-[2-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one
CID 3914537
5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]pentan-1-one
CID 6180394
5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]pentan-1-one
CID 4645669

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-[2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one (CID 3531132) is 1-[4-[2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-[2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one is Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCN(C(=O)CCc3ccccc3)C(C)C2)c1.
What is the InChIKey of 1-[4-[2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is YKMWXZPLALCQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O2S/c1-24-10-9-15-28(20-24)37-29(21-27-13-7-4-8-14-27)33-34-32(37)40-23-31(39)35-18-19-36(25(2)22-35)30(38)17-16-26-11-5-3-6-12-26/h3-15,20,25H,16-19,21-23H2,1-2H3.
What are the key properties of 1-[4-[2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one?
1-[4-[2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 553.73 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 3531132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).