3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione

C16H12N4S3 — CID 1185870

IUPAC3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CSc2nc3ccccc3s2)n1-c1ccccc1
InChIInChI=1S/C16H12N4S3/c21-15-19-18-14(20(15)11-6-2-1-3-7-11)10-22-16-17-12-8-4-5-9-13(12)23-16/h1-9H,10H2,(H,19,21)
InChIKeyDEYCSCCQLNRYNL-UHFFFAOYSA-N
MW356.50 g/mol
LogP4.83
Rot. Bonds4

About 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione

3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 1185870) has the molecular formula C16H12N4S3 and a molecular weight of 356.50 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID1185870
Molecular FormulaC16H12N4S3
Molecular Weight356.50 g/mol
Exact Mass356.02
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CSc2nc3ccccc3s2)n1-c1ccccc1
InChIInChI=1S/C16H12N4S3/c21-15-19-18-14(20(15)11-6-2-1-3-7-11)10-22-16-17-12-8-4-5-9-13(12)23-16/h1-9H,10H2,(H,19,21)
InChIKeyDEYCSCCQLNRYNL-UHFFFAOYSA-N
XLogP4.83
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 5258494
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 4030960
2-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 3431486
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
CID 2635966
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 112783178
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46810479
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide
CID 3976789
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 5104601
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 3584992
2-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole
CID 7895732
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 5223159
3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 890169

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 1185870) is 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(CSc2nc3ccccc3s2)n1-c1ccccc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is DEYCSCCQLNRYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4S3/c21-15-19-18-14(20(15)11-6-2-1-3-7-11)10-22-16-17-12-8-4-5-9-13(12)23-16/h1-9H,10H2,(H,19,21).
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 356.50 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1185870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).