5-[(E)-2-phenylethenyl]-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione

C20H23N5S2 — CID 17465259

IUPAC5-[(E)-2-phenylethenyl]-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
SMILESS=c1nc(/C=C/c2ccccc2)[nH]n1CN1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C20H23N5S2/c26-20-21-19(7-6-17-4-2-1-3-5-17)22-25(20)16-24-11-9-23(10-12-24)14-18-8-13-27-15-18/h1-8,13,15H,9-12,14,16H2,(H,21,22,26)/b7-6+
InChIKeyXZXNPBDTUUMZSN-VOTSOKGWSA-N
MW397.57 g/mol
LogP3.95
Rot. Bonds6

About 5-[(E)-2-phenylethenyl]-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione

5-[(E)-2-phenylethenyl]-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione (PubChem CID 17465259) has the molecular formula C20H23N5S2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 5-[(E)-2-phenylethenyl]-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[(E)-2-phenylethenyl]-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
PubChem CID17465259
Molecular FormulaC20H23N5S2
Molecular Weight397.57 g/mol
Exact Mass397.14
IUPAC Name5-[(E)-2-phenylethenyl]-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
SMILESS=c1nc(/C=C/c2ccccc2)[nH]n1CN1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C20H23N5S2/c26-20-21-19(7-6-17-4-2-1-3-5-17)22-25(20)16-24-11-9-23(10-12-24)14-18-8-13-27-15-18/h1-8,13,15H,9-12,14,16H2,(H,21,22,26)/b7-6+
InChIKeyXZXNPBDTUUMZSN-VOTSOKGWSA-N
XLogP3.95
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-phenyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
CID 9332176
2-[(4-methylpiperidin-1-yl)methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
CID 18167497
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-benzylpiperazin-1-yl)methyl]-5-phenyl-1H-1,2,4-triazole-3-thione
CID 11595742
2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
CID 43067195
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
1-(thiophen-3-ylmethyl)azetidine
CID 131087701
1-(3-fluorophenyl)-4-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]tetrazole-5-thione
CID 9332253
5,7-dimethyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
CID 9332029
3-(1,3-benzothiazol-2-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 9180739
1-[(2-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
CID 56890611

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-phenylethenyl]-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-[(E)-2-phenylethenyl]-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione (CID 17465259) is 5-[(E)-2-phenylethenyl]-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[(E)-2-phenylethenyl]-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[(E)-2-phenylethenyl]-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione is S=c1nc(/C=C/c2ccccc2)[nH]n1CN1CCN(Cc2ccsc2)CC1.
What is the InChIKey of 5-[(E)-2-phenylethenyl]-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is XZXNPBDTUUMZSN-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H23N5S2/c26-20-21-19(7-6-17-4-2-1-3-5-17)22-25(20)16-24-11-9-23(10-12-24)14-18-8-13-27-15-18/h1-8,13,15H,9-12,14,16H2,(H,21,22,26)/b7-6+.
What are the key properties of 5-[(E)-2-phenylethenyl]-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione?
5-[(E)-2-phenylethenyl]-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 397.57 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-phenylethenyl]-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 17465259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).