5-(2-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione

C20H24N4O2S — CID 18081610

IUPAC5-(2-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione
SMILESCOc1ccccc1-c1nn(CN(C)CCOc2ccccc2)c(=S)n1C
InChIInChI=1S/C20H24N4O2S/c1-22(13-14-26-16-9-5-4-6-10-16)15-24-20(27)23(2)19(21-24)17-11-7-8-12-18(17)25-3/h4-12H,13-15H2,1-3H3
InChIKeyOLPZCTCUQHAUGM-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.59
Rot. Bonds8

About 5-(2-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione

5-(2-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione (PubChem CID 18081610) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 5-(2-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione
PubChem CID18081610
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name5-(2-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione
SMILESCOc1ccccc1-c1nn(CN(C)CCOc2ccccc2)c(=S)n1C
InChIInChI=1S/C20H24N4O2S/c1-22(13-14-26-16-9-5-4-6-10-16)15-24-20(27)23(2)19(21-24)17-11-7-8-12-18(17)25-3/h4-12H,13-15H2,1-3H3
InChIKeyOLPZCTCUQHAUGM-UHFFFAOYSA-N
XLogP3.59
TPSA44.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione
CID 18084699
5-(4-methoxyphenyl)-4-methyl-2-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-1,2,4-triazole-3-thione
CID 55434605
4-(3-methoxyphenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione
CID 17482083
2-[[benzyl(methyl)amino]methyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-thione
CID 26935330
2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
CID 17473721
2-[[methyl(3-phenoxypropyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 71896352
5-(2-chlorophenyl)-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 17474745
2-[2-[methyl(2-phenoxyethyl)amino]ethyl]isoindole-1,3-dione
CID 18087450
4-methyl-5-(2-methylphenyl)-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione
CID 9322211
methyl (2R)-4-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233609
5-chloro-2-(2-methoxyphenyl)-1-methylimidazole
CID 117259261
methyl (2S,4R)-4-hydroxy-1-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidine-2-carboxylate
CID 11938157

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione (CID 18081610) is 5-(2-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione is COc1ccccc1-c1nn(CN(C)CCOc2ccccc2)c(=S)n1C.
What is the InChIKey of 5-(2-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione?
The InChIKey is OLPZCTCUQHAUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-22(13-14-26-16-9-5-4-6-10-16)15-24-20(27)23(2)19(21-24)17-11-7-8-12-18(17)25-3/h4-12H,13-15H2,1-3H3.
What are the key properties of 5-(2-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione?
5-(2-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione has a molecular weight of 384.51 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 18081610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).