4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one

C39H41N5O2S — CID 3271990

IUPAC4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one
SMILESCc1ccc(-c2nnc(SCCCC(=O)N3CCN(C(=O)C(c4ccccc4)c4ccccc4)C(C)C3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C39H41N5O2S/c1-28-16-20-33(21-17-28)37-40-41-39(44(37)34-22-18-29(2)19-23-34)47-26-10-15-35(45)42-24-25-43(30(3)27-42)38(46)36(31-11-6-4-7-12-31)32-13-8-5-9-14-32/h4-9,11-14,16-23,30,36H,10,15,24-27H2,1-3H3
InChIKeyPHNHMSJTYXJQQY-UHFFFAOYSA-N
MW643.86 g/mol
LogP7.31
Rot. Bonds10

About 4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one

4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one (PubChem CID 3271990) has the molecular formula C39H41N5O2S and a molecular weight of 643.86 g/mol. Its IUPAC name is 4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one
PubChem CID3271990
Molecular FormulaC39H41N5O2S
Molecular Weight643.86 g/mol
Exact Mass643.30
IUPAC Name4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one
SMILESCc1ccc(-c2nnc(SCCCC(=O)N3CCN(C(=O)C(c4ccccc4)c4ccccc4)C(C)C3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C39H41N5O2S/c1-28-16-20-33(21-17-28)37-40-41-39(44(37)34-22-18-29(2)19-23-34)47-26-10-15-35(45)42-24-25-43(30(3)27-42)38(46)36(31-11-6-4-7-12-31)32-13-8-5-9-14-32/h4-9,11-14,16-23,30,36H,10,15,24-27H2,1-3H3
InChIKeyPHNHMSJTYXJQQY-UHFFFAOYSA-N
XLogP7.31
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.86
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[2-methyl-4-[5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperazin-1-yl]hexan-1-one
CID 42742671
1-(4-butanoyl-3-methylpiperazin-1-yl)-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one
CID 42742661
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
1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-5-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one
CID 42730835
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
1-[4-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one
CID 4314520
4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one
CID 3447284
1-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one
CID 3885725
1-[4-(3,5-dichlorobenzoyl)-3-methylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one
CID 4264124
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
4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]butan-1-one
CID 4666681
4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one
CID 3657542

Frequently Asked Questions

What is the IUPAC name of 4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one?
The IUPAC name of 4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one (CID 3271990) is 4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one is Cc1ccc(-c2nnc(SCCCC(=O)N3CCN(C(=O)C(c4ccccc4)c4ccccc4)C(C)C3)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one?
The InChIKey is PHNHMSJTYXJQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N5O2S/c1-28-16-20-33(21-17-28)37-40-41-39(44(37)34-22-18-29(2)19-23-34)47-26-10-15-35(45)42-24-25-43(30(3)27-42)38(46)36(31-11-6-4-7-12-31)32-13-8-5-9-14-32/h4-9,11-14,16-23,30,36H,10,15,24-27H2,1-3H3.
What are the key properties of 4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one?
4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one has a molecular weight of 643.86 g/mol, XLogP of 7.31, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 3271990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).