4-benzyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione

C24H26N4OS — CID 27389847

IUPAC4-benzyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione
SMILESCOc1ccc2cc(CN(C)Cn3nc(C)n(Cc4ccccc4)c3=S)ccc2c1
InChIInChI=1S/C24H26N4OS/c1-18-25-28(24(30)27(18)16-19-7-5-4-6-8-19)17-26(2)15-20-9-10-22-14-23(29-3)12-11-21(22)13-20/h4-14H,15-17H2,1-3H3
InChIKeyGFDRAEAOZCXLLA-UHFFFAOYSA-N
MW418.57 g/mol
LogP5.02
Rot. Bonds7

About 4-benzyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione

4-benzyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione (PubChem CID 27389847) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is 4-benzyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-benzyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione
PubChem CID27389847
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name4-benzyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione
SMILESCOc1ccc2cc(CN(C)Cn3nc(C)n(Cc4ccccc4)c3=S)ccc2c1
InChIInChI=1S/C24H26N4OS/c1-18-25-28(24(30)27(18)16-19-7-5-4-6-8-19)17-26(2)15-20-9-10-22-14-23(29-3)12-11-21(22)13-20/h4-14H,15-17H2,1-3H3
InChIKeyGFDRAEAOZCXLLA-UHFFFAOYSA-N
XLogP5.02
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-benzyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione with MolForge

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Related Compounds

5-cyclopropyl-4-ethyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-1,2,4-triazole-3-thione
CID 16567414
3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione
CID 9318489
2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
CID 9318315
2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione
CID 9318500
4-benzyl-2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 55859933
2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-pentyl-1,2,4-triazole-3-thione
CID 9318554
4-benzyl-2-[[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 52767409
2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 9318454
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 46628721
2-[[benzyl(methyl)amino]methyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-thione
CID 26935330
4-benzyl-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 30208341
2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-benzyl-5-methyl-1,2,4-triazole-3-thione
CID 9284684

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 4-benzyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione (CID 27389847) is 4-benzyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-benzyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-benzyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione is COc1ccc2cc(CN(C)Cn3nc(C)n(Cc4ccccc4)c3=S)ccc2c1.
What is the InChIKey of 4-benzyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione?
The InChIKey is GFDRAEAOZCXLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-18-25-28(24(30)27(18)16-19-7-5-4-6-8-19)17-26(2)15-20-9-10-22-14-23(29-3)12-11-21(22)13-20/h4-14H,15-17H2,1-3H3.
What are the key properties of 4-benzyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione?
4-benzyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione has a molecular weight of 418.57 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 27389847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).