2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione

C23H27N5OS — CID 55860081

IUPAC2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
SMILESCOc1ccc(N2CCCN(Cn3[nH]c(/C=C/c4ccccc4)nc3=S)CC2)cc1
InChIInChI=1S/C23H27N5OS/c1-29-21-11-9-20(10-12-21)27-15-5-14-26(16-17-27)18-28-23(30)24-22(25-28)13-8-19-6-3-2-4-7-19/h2-4,6-13H,5,14-18H2,1H3,(H,24,25,30)/b13-8+
InChIKeyOCZGSSRSFKATMK-MDWZMJQESA-N
MW421.57 g/mol
LogP4.29
Rot. Bonds6

About 2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione

2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione (PubChem CID 55860081) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
PubChem CID55860081
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
SMILESCOc1ccc(N2CCCN(Cn3[nH]c(/C=C/c4ccccc4)nc3=S)CC2)cc1
InChIInChI=1S/C23H27N5OS/c1-29-21-11-9-20(10-12-21)27-15-5-14-26(16-17-27)18-28-23(30)24-22(25-28)13-8-19-6-3-2-4-7-19/h2-4,6-13H,5,14-18H2,1H3,(H,24,25,30)/b13-8+
InChIKeyOCZGSSRSFKATMK-MDWZMJQESA-N
XLogP4.29
TPSA49.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylpiperidin-1-yl)methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
CID 18167497
2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
CID 18167601
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
5-[(E)-2-(4-fluorophenyl)ethenyl]-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione
CID 18150117
5-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 55861362
1-(4-methoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazole-2-thione
CID 46809593
1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 55830862
5-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione
CID 726039
2,6-bis[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
CID 5303094
(5S)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 2455635
1-(4-methoxyphenyl)-4-(2-piperidin-1-ylethyl)piperazine
CID 1439447

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione (CID 55860081) is 2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione is COc1ccc(N2CCCN(Cn3[nH]c(/C=C/c4ccccc4)nc3=S)CC2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is OCZGSSRSFKATMK-MDWZMJQESA-N. The full InChI is InChI=1S/C23H27N5OS/c1-29-21-11-9-20(10-12-21)27-15-5-14-26(16-17-27)18-28-23(30)24-22(25-28)13-8-19-6-3-2-4-7-19/h2-4,6-13H,5,14-18H2,1H3,(H,24,25,30)/b13-8+.
What are the key properties of 2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione?
2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 421.57 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 55860081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).