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

C20H30N4O2S — CID 31055616

IUPAC2-[[bis(2-methylpropyl)amino]methyl]-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazole-3-thione
SMILESCC(C)CN(CC(C)C)Cn1nc([C@@H]2COc3ccccc3O2)n(C)c1=S
InChIInChI=1S/C20H30N4O2S/c1-14(2)10-23(11-15(3)4)13-24-20(27)22(5)19(21-24)18-12-25-16-8-6-7-9-17(16)26-18/h6-9,14-15,18H,10-13H2,1-5H3/t18-/m0/s1
InChIKeyXJYAPKLVSUEVOB-SFHVURJKSA-N
MW390.55 g/mol
LogP4.04
Rot. Bonds7

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

2-[[bis(2-methylpropyl)amino]methyl]-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazole-3-thione (PubChem CID 31055616) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is 2-[[bis(2-methylpropyl)amino]methyl]-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[bis(2-methylpropyl)amino]methyl]-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazole-3-thione
PubChem CID31055616
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Name2-[[bis(2-methylpropyl)amino]methyl]-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazole-3-thione
SMILESCC(C)CN(CC(C)C)Cn1nc([C@@H]2COc3ccccc3O2)n(C)c1=S
InChIInChI=1S/C20H30N4O2S/c1-14(2)10-23(11-15(3)4)13-24-20(27)22(5)19(21-24)18-12-25-16-8-6-7-9-17(16)26-18/h6-9,14-15,18H,10-13H2,1-5H3/t18-/m0/s1
InChIKeyXJYAPKLVSUEVOB-SFHVURJKSA-N
XLogP4.04
TPSA44.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 54.04
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

2-[[benzyl(propyl)amino]methyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole-3-thione
CID 18081616
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
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)-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 46628721
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
4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazole
CID 115394450
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 3324764
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
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione
CID 4081515

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(2-methylpropyl)amino]methyl]-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 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) is 2-[[bis(2-methylpropyl)amino]methyl]-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[bis(2-methylpropyl)amino]methyl]-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[bis(2-methylpropyl)amino]methyl]-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazole-3-thione is CC(C)CN(CC(C)C)Cn1nc([C@@H]2COc3ccccc3O2)n(C)c1=S.
What is the InChIKey of 2-[[bis(2-methylpropyl)amino]methyl]-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is XJYAPKLVSUEVOB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H30N4O2S/c1-14(2)10-23(11-15(3)4)13-24-20(27)22(5)19(21-24)18-12-25-16-8-6-7-9-17(16)26-18/h6-9,14-15,18H,10-13H2,1-5H3/t18-/m0/s1.
What are the key properties of 2-[[bis(2-methylpropyl)amino]methyl]-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazole-3-thione?
2-[[bis(2-methylpropyl)amino]methyl]-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 390.55 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(2-methylpropyl)amino]methyl]-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 31055616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).