2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone

C25H31N5OS — CID 27847713

IUPAC2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)N2CCN(Cc3ccc(C(C)C)cc3)CC2)c1
InChIInChI=1S/C25H31N5OS/c1-18(2)21-9-7-20(8-10-21)16-28-11-13-29(14-12-28)23(31)17-30-24(26-27-25(30)32)22-6-4-5-19(3)15-22/h4-10,15,18H,11-14,16-17H2,1-3H3,(H,27,32)
InChIKeyLZSZVYJGBHLUJP-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.38
Rot. Bonds6

About 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone

2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 27847713) has the molecular formula C25H31N5OS and a molecular weight of 449.62 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID27847713
Molecular FormulaC25H31N5OS
Molecular Weight449.62 g/mol
Exact Mass449.22
IUPAC Name2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)N2CCN(Cc3ccc(C(C)C)cc3)CC2)c1
InChIInChI=1S/C25H31N5OS/c1-18(2)21-9-7-20(8-10-21)16-28-11-13-29(14-12-28)23(31)17-30-24(26-27-25(30)32)22-6-4-5-19(3)15-22/h4-10,15,18H,11-14,16-17H2,1-3H3,(H,27,32)
InChIKeyLZSZVYJGBHLUJP-UHFFFAOYSA-N
XLogP4.38
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.38
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
2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 18278665
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid
CID 4962552
1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 46588183
N-[1-(4-chlorophenyl)-2-methylpropyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46588498
N-[(2R)-1-(3-chlorophenyl)propan-2-yl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 51950284
methyl 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate
CID 47348285
4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 864201
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 27670434
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone
CID 97007202
N-ethoxy-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18169072
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 27647685

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone (CID 27847713) is 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone is Cc1cccc(-c2n[nH]c(=S)n2CC(=O)N2CCN(Cc3ccc(C(C)C)cc3)CC2)c1.
What is the InChIKey of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is LZSZVYJGBHLUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5OS/c1-18(2)21-9-7-20(8-10-21)16-28-11-13-29(14-12-28)23(31)17-30-24(26-27-25(30)32)22-6-4-5-19(3)15-22/h4-10,15,18H,11-14,16-17H2,1-3H3,(H,27,32).
What are the key properties of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone?
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 449.62 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 27847713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).