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

C25H31N5O2S2 — CID 42734214

IUPAC4-[[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
SMILESCc1ccccc1-n1c(C)nnc1SCCCC(=O)N1CCN(C(=O)Cc2cccs2)C(C)C1
InChIInChI=1S/C25H31N5O2S2/c1-18-8-4-5-10-22(18)30-20(3)26-27-25(30)34-15-7-11-23(31)28-12-13-29(19(2)17-28)24(32)16-21-9-6-14-33-21/h4-6,8-10,14,19H,7,11-13,15-17H2,1-3H3
InChIKeyHDHBQKJBBJTANM-UHFFFAOYSA-N
MW497.69 g/mol
LogP4.12
Rot. Bonds8

About 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

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 (PubChem CID 42734214) has the molecular formula C25H31N5O2S2 and a molecular weight of 497.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID42734214
Molecular FormulaC25H31N5O2S2
Molecular Weight497.69 g/mol
Exact Mass497.19
IUPAC Name4-[[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
SMILESCc1ccccc1-n1c(C)nnc1SCCCC(=O)N1CCN(C(=O)Cc2cccs2)C(C)C1
InChIInChI=1S/C25H31N5O2S2/c1-18-8-4-5-10-22(18)30-20(3)26-27-25(30)34-15-7-11-23(31)28-12-13-29(19(2)17-28)24(32)16-21-9-6-14-33-21/h4-6,8-10,14,19H,7,11-13,15-17H2,1-3H3
InChIKeyHDHBQKJBBJTANM-UHFFFAOYSA-N
XLogP4.12
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.69
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42731679
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
3,5,5-trimethyl-1-[2-methyl-4-[4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazin-1-yl]hexan-1-one
CID 42730916
1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
CID 42742784
1-[4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 4602192
1-[4-(4-bromobenzoyl)-3-methylpiperazin-1-yl]-4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
CID 42730922
1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
CID 42742807
2-ethyl-1-[4-[4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one
CID 3427452
1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one
CID 42730904
4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one
CID 5042640
1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 42731588

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1-n1c(C)nnc1SCCCC(=O)N1CCN(C(=O)Cc2cccs2)C(C)C1.
What is the InChIKey of 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?
The InChIKey is HDHBQKJBBJTANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S2/c1-18-8-4-5-10-22(18)30-20(3)26-27-25(30)34-15-7-11-23(31)28-12-13-29(19(2)17-28)24(32)16-21-9-6-14-33-21/h4-6,8-10,14,19H,7,11-13,15-17H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 497.69 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42734214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).