2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione

C20H21N5S2 — CID 18084727

IUPAC2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
SMILESCc1ccccc1N1CCN(Cn2nc3sc4ccccc4n3c2=S)CC1
InChIInChI=1S/C20H21N5S2/c1-15-6-2-3-7-16(15)23-12-10-22(11-13-23)14-24-20(26)25-17-8-4-5-9-18(17)27-19(25)21-24/h2-9H,10-14H2,1H3
InChIKeyXPQOIPVJCNLLNF-UHFFFAOYSA-N
MW395.56 g/mol
LogP4.17
Rot. Bonds3

About 2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione

2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione (PubChem CID 18084727) has the molecular formula C20H21N5S2 and a molecular weight of 395.56 g/mol. Its IUPAC name is 2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione.

Molecular Properties

Compound Name2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
PubChem CID18084727
Molecular FormulaC20H21N5S2
Molecular Weight395.56 g/mol
Exact Mass395.12
IUPAC Name2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
SMILESCc1ccccc1N1CCN(Cn2nc3sc4ccccc4n3c2=S)CC1
InChIInChI=1S/C20H21N5S2/c1-15-6-2-3-7-16(15)23-12-10-22(11-13-23)14-24-20(26)25-17-8-4-5-9-18(17)27-19(25)21-24/h2-9H,10-14H2,1H3
InChIKeyXPQOIPVJCNLLNF-UHFFFAOYSA-N
XLogP4.17
TPSA28.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.56
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
The IUPAC name of 2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione (CID 18084727) is 2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione.
What is the SMILES notation for 2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
The canonical SMILES for 2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione is Cc1ccccc1N1CCN(Cn2nc3sc4ccccc4n3c2=S)CC1.
What is the InChIKey of 2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
The InChIKey is XPQOIPVJCNLLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5S2/c1-15-6-2-3-7-16(15)23-12-10-22(11-13-23)14-24-20(26)25-17-8-4-5-9-18(17)27-19(25)21-24/h2-9H,10-14H2,1H3.
What are the key properties of 2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione has a molecular weight of 395.56 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione is sourced from PubChem (CID 18084727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).