5-benzyl-2-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione

C24H32N4O3S — CID 22108272

IUPAC5-benzyl-2-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione
SMILESCCOc1ccc(CN(C)Cn2nc(Cc3ccccc3)n(CCOC)c2=S)cc1OC
InChIInChI=1S/C24H32N4O3S/c1-5-31-21-12-11-20(15-22(21)30-4)17-26(2)18-28-24(32)27(13-14-29-3)23(25-28)16-19-9-7-6-8-10-19/h6-12,15H,5,13-14,16-18H2,1-4H3
InChIKeyHCGTXHAWCAMLDH-UHFFFAOYSA-N
MW456.61 g/mol
LogP4.15
Rot. Bonds12

About 5-benzyl-2-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione

5-benzyl-2-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione (PubChem CID 22108272) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is 5-benzyl-2-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-benzyl-2-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione
PubChem CID22108272
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC Name5-benzyl-2-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione
SMILESCCOc1ccc(CN(C)Cn2nc(Cc3ccccc3)n(CCOC)c2=S)cc1OC
InChIInChI=1S/C24H32N4O3S/c1-5-31-21-12-11-20(15-22(21)30-4)17-26(2)18-28-24(32)27(13-14-29-3)23(25-28)16-19-9-7-6-8-10-19/h6-12,15H,5,13-14,16-18H2,1-4H3
InChIKeyHCGTXHAWCAMLDH-UHFFFAOYSA-N
XLogP4.15
TPSA53.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 17466442
1-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]cinnolin-4-one
CID 9235747
4-benzyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 27389847
4-benzyl-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 30208341
5-(2-chlorophenyl)-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 17474745
1-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione
CID 9235559
5-benzyl-4-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione
CID 17482258
2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione
CID 46697351
1-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylmethanamine
CID 142063671
1-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione
CID 27082496
4-cyclopropyl-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9240557
1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 42481113

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 5-benzyl-2-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione (CID 22108272) is 5-benzyl-2-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-benzyl-2-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 5-benzyl-2-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione is CCOc1ccc(CN(C)Cn2nc(Cc3ccccc3)n(CCOC)c2=S)cc1OC.
What is the InChIKey of 5-benzyl-2-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione?
The InChIKey is HCGTXHAWCAMLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-5-31-21-12-11-20(15-22(21)30-4)17-26(2)18-28-24(32)27(13-14-29-3)23(25-28)16-19-9-7-6-8-10-19/h6-12,15H,5,13-14,16-18H2,1-4H3.
What are the key properties of 5-benzyl-2-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione?
5-benzyl-2-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione has a molecular weight of 456.61 g/mol, XLogP of 4.15, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 22108272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).