3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one

C24H29N5OS — CID 31952344

IUPAC3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCN(CCc3ccccc3)CC2)cc1
InChIInChI=1S/C24H29N5OS/c1-19-7-9-21(10-8-19)23-25-26-24(31)29(23)14-12-22(30)28-17-15-27(16-18-28)13-11-20-5-3-2-4-6-20/h2-10H,11-18H2,1H3,(H,26,31)
InChIKeyVMLIFIWCMJPUCF-UHFFFAOYSA-N
MW435.60 g/mol
LogP3.69
Rot. Bonds7

About 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one

3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one (PubChem CID 31952344) has the molecular formula C24H29N5OS and a molecular weight of 435.60 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
PubChem CID31952344
Molecular FormulaC24H29N5OS
Molecular Weight435.60 g/mol
Exact Mass435.21
IUPAC Name3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCN(CCc3ccccc3)CC2)cc1
InChIInChI=1S/C24H29N5OS/c1-19-7-9-21(10-8-19)23-25-26-24(31)29(23)14-12-22(30)28-17-15-27(16-18-28)13-11-20-5-3-2-4-6-20/h2-10H,11-18H2,1H3,(H,26,31)
InChIKeyVMLIFIWCMJPUCF-UHFFFAOYSA-N
XLogP3.69
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.60
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzylpiperazin-1-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
CID 27671401
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
CID 24545054
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one
CID 55868813
1-(4-ethyl-2,2-dimethylpiperazin-1-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
CID 167856183
tert-butyl 4-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]piperazine-1-carboxylate
CID 31122031
3-[4-(2-phenylethyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982352
N-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 75444731
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 37016178
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 27647685
4-[[4-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31119096
N-(2-hydroxyphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 17414964
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 38168513

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one (CID 31952344) is 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one is Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCN(CCc3ccccc3)CC2)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one?
The InChIKey is VMLIFIWCMJPUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5OS/c1-19-7-9-21(10-8-19)23-25-26-24(31)29(23)14-12-22(30)28-17-15-27(16-18-28)13-11-20-5-3-2-4-6-20/h2-10H,11-18H2,1H3,(H,26,31).
What are the key properties of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one?
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one has a molecular weight of 435.60 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 31952344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).