5-(1,3-benzodioxol-5-yl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione

C23H27N5O2S — CID 2425905

IUPAC5-(1,3-benzodioxol-5-yl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione
SMILESCN1CCC(N(C)Cn2nc(-c3ccc4c(c3)OCO4)n(-c3ccccc3)c2=S)CC1
InChIInChI=1S/C23H27N5O2S/c1-25-12-10-18(11-13-25)26(2)15-27-23(31)28(19-6-4-3-5-7-19)22(24-27)17-8-9-20-21(14-17)30-16-29-20/h3-9,14,18H,10-13,15-16H2,1-2H3
InChIKeyDKDAVKOMNATKSN-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.78
Rot. Bonds5

About 5-(1,3-benzodioxol-5-yl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione

5-(1,3-benzodioxol-5-yl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione (PubChem CID 2425905) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione
PubChem CID2425905
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name5-(1,3-benzodioxol-5-yl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione
SMILESCN1CCC(N(C)Cn2nc(-c3ccc4c(c3)OCO4)n(-c3ccccc3)c2=S)CC1
InChIInChI=1S/C23H27N5O2S/c1-25-12-10-18(11-13-25)26(2)15-27-23(31)28(19-6-4-3-5-7-19)22(24-27)17-8-9-20-21(14-17)30-16-29-20/h3-9,14,18H,10-13,15-16H2,1-2H3
InChIKeyDKDAVKOMNATKSN-UHFFFAOYSA-N
XLogP3.78
TPSA47.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.78
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

5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 676205
4-(1,3-benzodioxol-5-ylmethylamino)-1H-quinazoline-2-thione
CID 3677186
3-(1,3-benzodioxol-5-yl)-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione
CID 843793
1-{4-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-6-methyl-1-phenyl-2-thioxo-1,2-dihydro-5-pyrimidinyl}ethanone
CID 1267907
3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 750833
4-{4-[5-(1,3-benzodioxol-5-yl)-1,3-diphenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl}morpholine
CID 5129523
1-{[(E)-1,3-benzodioxol-5-ylmethylidene]amino}-3-methyl-1,3-dihydro-2H-benzimidazole-2-thione
CID 6879870
5-(3,4-Dimethoxyphenyl)-2,4-dihydro-4-(4-methylphenyl)-3H-1,2,4-triazole-3-thione
CID 764326
5-(3,4-Dimethoxy-phenyl)-4-o-tolyl-4H-[1,2,4]triazole-3-thiol
CID 764346
3-(1,3-benzodioxol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 2423962
4-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 1315426
1-[5-(1,3-benzodioxol-5-yl)-1,4-diphenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl]ethanone
CID 3658423

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione (CID 2425905) is 5-(1,3-benzodioxol-5-yl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione is CN1CCC(N(C)Cn2nc(-c3ccc4c(c3)OCO4)n(-c3ccccc3)c2=S)CC1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione?
The InChIKey is DKDAVKOMNATKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-25-12-10-18(11-13-25)26(2)15-27-23(31)28(19-6-4-3-5-7-19)22(24-27)17-8-9-20-21(14-17)30-16-29-20/h3-9,14,18H,10-13,15-16H2,1-2H3.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione?
5-(1,3-benzodioxol-5-yl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione has a molecular weight of 437.57 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 2425905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).