2-(1,3-benzothiazol-2-yl)-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione

C16H12N4S2 — CID 950249

IUPAC2-(1,3-benzothiazol-2-yl)-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2nc(=S)[nH]n2-c2nc3ccccc3s2)c1
InChIInChI=1S/C16H12N4S2/c1-10-5-4-6-11(9-10)14-18-15(21)19-20(14)16-17-12-7-2-3-8-13(12)22-16/h2-9H,1H3,(H,19,21)
InChIKeyLWJUSPUGUPUBTB-UHFFFAOYSA-N
MW324.43 g/mol
LogP4.52
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yl)-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione

2-(1,3-benzothiazol-2-yl)-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 950249) has the molecular formula C16H12N4S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID950249
Molecular FormulaC16H12N4S2
Molecular Weight324.43 g/mol
Exact Mass324.05
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2nc(=S)[nH]n2-c2nc3ccccc3s2)c1
InChIInChI=1S/C16H12N4S2/c1-10-5-4-6-11(9-10)14-18-15(21)19-20(14)16-17-12-7-2-3-8-13(12)22-16/h2-9H,1H3,(H,19,21)
InChIKeyLWJUSPUGUPUBTB-UHFFFAOYSA-N
XLogP4.52
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,3-benzothiazol-2-yl)-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 950249) is 2-(1,3-benzothiazol-2-yl)-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1cccc(-c2nc(=S)[nH]n2-c2nc3ccccc3s2)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LWJUSPUGUPUBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4S2/c1-10-5-4-6-11(9-10)14-18-15(21)19-20(14)16-17-12-7-2-3-8-13(12)22-16/h2-9H,1H3,(H,19,21).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
2-(1,3-benzothiazol-2-yl)-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 324.43 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 950249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).