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

C40H46N8O2S2 — CID 5303094

IUPAC2,6-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
SMILESCOc1ccc(N2CCN(CN3C(=S)N4C(c5ccccc5)N(CN5CCN(c6ccc(OC)cc6)CC5)C(=S)N4C3c3ccccc3)CC2)cc1
InChIInChI=1S/C40H46N8O2S2/c1-49-35-17-13-33(14-18-35)43-25-21-41(22-26-43)29-45-37(31-9-5-3-6-10-31)47-40(52)46(38(48(47)39(45)51)32-11-7-4-8-12-32)30-42-23-27-44(28-24-42)34-15-19-36(50-2)20-16-34/h3-20,37-38H,21-30H2,1-2H3
InChIKeyATCCOXHBYHXTJE-UHFFFAOYSA-N
MW735.00 g/mol
LogP5.68
Rot. Bonds10

About 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

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 (PubChem CID 5303094) has the molecular formula C40H46N8O2S2 and a molecular weight of 735.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,6-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
PubChem CID5303094
Molecular FormulaC40H46N8O2S2
Molecular Weight735.00 g/mol
Exact Mass734.32
IUPAC Name2,6-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
SMILESCOc1ccc(N2CCN(CN3C(=S)N4C(c5ccccc5)N(CN5CCN(c6ccc(OC)cc6)CC5)C(=S)N4C3c3ccccc3)CC2)cc1
InChIInChI=1S/C40H46N8O2S2/c1-49-35-17-13-33(14-18-35)43-25-21-41(22-26-43)29-45-37(31-9-5-3-6-10-31)47-40(52)46(38(48(47)39(45)51)32-11-7-4-8-12-32)30-42-23-27-44(28-24-42)34-15-19-36(50-2)20-16-34/h3-20,37-38H,21-30H2,1-2H3
InChIKeyATCCOXHBYHXTJE-UHFFFAOYSA-N
XLogP5.68
TPSA44.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.00
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(N2CCN(CN3C(=S)N4C(c5ccccc5)N(CN5CCN(c6ccc(OC)cc6)CC5)C(=S)N4C3c3ccccc3)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is ATCCOXHBYHXTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N8O2S2/c1-49-35-17-13-33(14-18-35)43-25-21-41(22-26-43)29-45-37(31-9-5-3-6-10-31)47-40(52)46(38(48(47)39(45)51)32-11-7-4-8-12-32)30-42-23-27-44(28-24-42)34-15-19-36(50-2)20-16-34/h3-20,37-38H,21-30H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 735.00 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5303094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).