5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione

C22H27N5O2S — CID 18208292

IUPAC5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
SMILESCc1ccc(/C=C/c2nc(=S)n(CN3CCN(CCOc4ccccc4)CC3)[nH]2)o1
InChIInChI=1S/C22H27N5O2S/c1-18-7-8-20(29-18)9-10-21-23-22(30)27(24-21)17-26-13-11-25(12-14-26)15-16-28-19-5-3-2-4-6-19/h2-10H,11-17H2,1H3,(H,23,24,30)/b10-9+
InChIKeyNXUNHNPGCHDQBA-MDZDMXLPSA-N
MW425.56 g/mol
LogP3.67
Rot. Bonds8

About 5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione

5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione (PubChem CID 18208292) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
PubChem CID18208292
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
SMILESCc1ccc(/C=C/c2nc(=S)n(CN3CCN(CCOc4ccccc4)CC3)[nH]2)o1
InChIInChI=1S/C22H27N5O2S/c1-18-7-8-20(29-18)9-10-21-23-22(30)27(24-21)17-26-13-11-25(12-14-26)15-16-28-19-5-3-2-4-6-19/h2-10H,11-17H2,1H3,(H,23,24,30)/b10-9+
InChIKeyNXUNHNPGCHDQBA-MDZDMXLPSA-N
XLogP3.67
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
CID 18167565
2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
CID 55860081
2-[(4-methylpiperidin-1-yl)methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
CID 18167497
2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
CID 43067195
1-(2-phenoxyethyl)-4-(2-phenylethenyl)piperazine
CID 174650325
1,4-bis(2-phenoxyethyl)-1,4-diazepane
CID 58861609
4,6-dimethyl-2-[4-(2-phenoxyethyl)piperazin-1-yl]pyrimidine
CID 12962125
1-(2-bromoethyl)-4-(2-phenoxyethyl)piperazine
CID 80674242
N-[1-(5-methylfuran-2-yl)ethyl]-4-(2-phenoxyethyl)piperazine-1-carboxamide
CID 87000126
N-(5-methyl-1,2-oxazol-3-yl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]propanamide
CID 78792894
1-(2-phenoxyethyl)piperidin-4-one
CID 70278679
2-[4-(2-phenoxyethyl)piperazin-1-yl]-1,3-benzoxazole
CID 146080024

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione (CID 18208292) is 5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione is Cc1ccc(/C=C/c2nc(=S)n(CN3CCN(CCOc4ccccc4)CC3)[nH]2)o1.
What is the InChIKey of 5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is NXUNHNPGCHDQBA-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-18-7-8-20(29-18)9-10-21-23-22(30)27(24-21)17-26-13-11-25(12-14-26)15-16-28-19-5-3-2-4-6-19/h2-10H,11-17H2,1H3,(H,23,24,30)/b10-9+.
What are the key properties of 5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione?
5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 425.56 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 18208292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).