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

C21H21N5OS3 — CID 2635966

IUPAC5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCOCC2)nc(CSc2nc3ccccc3s2)n1-c1ccccc1
InChIInChI=1S/C21H21N5OS3/c28-21-25(15-24-10-12-27-13-11-24)23-19(26(21)16-6-2-1-3-7-16)14-29-20-22-17-8-4-5-9-18(17)30-20/h1-9H,10-15H2
InChIKeyNBUZXAGNQWZMLA-UHFFFAOYSA-N
MW455.63 g/mol
LogP4.59
Rot. Bonds6

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

5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione (PubChem CID 2635966) has the molecular formula C21H21N5OS3 and a molecular weight of 455.63 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
PubChem CID2635966
Molecular FormulaC21H21N5OS3
Molecular Weight455.63 g/mol
Exact Mass455.09
IUPAC Name5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCOCC2)nc(CSc2nc3ccccc3s2)n1-c1ccccc1
InChIInChI=1S/C21H21N5OS3/c28-21-25(15-24-10-12-27-13-11-24)23-19(26(21)16-6-2-1-3-7-16)14-29-20-22-17-8-4-5-9-18(17)30-20/h1-9H,10-15H2
InChIKeyNBUZXAGNQWZMLA-UHFFFAOYSA-N
XLogP4.59
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
CID 980223
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 1185870
4-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
CID 30334149
4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 16761391
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane
CID 23968840
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide
CID 3976789
methyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 5258494
4-(1,3-benzothiazol-2-ylsulfanyl)morpholine;sulfane
CID 163844659
2-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 3431486
4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-2-(piperidin-1-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine
CID 166353600
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 5104601

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione (CID 2635966) is 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione is S=c1n(CN2CCOCC2)nc(CSc2nc3ccccc3s2)n1-c1ccccc1.
What is the InChIKey of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione?
The InChIKey is NBUZXAGNQWZMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS3/c28-21-25(15-24-10-12-27-13-11-24)23-19(26(21)16-6-2-1-3-7-16)14-29-20-22-17-8-4-5-9-18(17)30-20/h1-9H,10-15H2.
What are the key properties of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione?
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione has a molecular weight of 455.63 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 2635966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).