5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione

C21H24N4O2S — CID 18081620

IUPAC5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione
SMILESCc1ccc(CN(C)Cn2nc(C3COc4ccccc4O3)n(C)c2=S)cc1
InChIInChI=1S/C21H24N4O2S/c1-15-8-10-16(11-9-15)12-23(2)14-25-21(28)24(3)20(22-25)19-13-26-17-6-4-5-7-18(17)27-19/h4-11,19H,12-14H2,1-3H3
InChIKeyYWWOSRDCTOEDKQ-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.86
Rot. Bonds5

About 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione

5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione (PubChem CID 18081620) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione
PubChem CID18081620
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione
SMILESCc1ccc(CN(C)Cn2nc(C3COc4ccccc4O3)n(C)c2=S)cc1
InChIInChI=1S/C21H24N4O2S/c1-15-8-10-16(11-9-15)12-23(2)14-25-21(28)24(3)20(22-25)19-13-26-17-6-4-5-7-18(17)27-19/h4-11,19H,12-14H2,1-3H3
InChIKeyYWWOSRDCTOEDKQ-UHFFFAOYSA-N
XLogP3.86
TPSA44.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.86
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-(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(propyl)amino]methyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole-3-thione
CID 18081616
2-[[bis(2-methylpropyl)amino]methyl]-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazole-3-thione
CID 31055616
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-triazole-3-thione
CID 42937060
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 55351995
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 46567148
(3S)-1-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-3-carboxamide
CID 124733559
3-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid
CID 156598632
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 3324764
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione
CID 4081515
5-cyclopropyl-2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 27083338
5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 2405554

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione (CID 18081620) is 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione is Cc1ccc(CN(C)Cn2nc(C3COc4ccccc4O3)n(C)c2=S)cc1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione?
The InChIKey is YWWOSRDCTOEDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-15-8-10-16(11-9-15)12-23(2)14-25-21(28)24(3)20(22-25)19-13-26-17-6-4-5-7-18(17)27-19/h4-11,19H,12-14H2,1-3H3.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione?
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione has a molecular weight of 396.52 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 18081620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).