2-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole

C25H22N4OS3 — CID 3431486

IUPAC2-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
SMILESCc1ccc(OCCSc2nnc(CSc3nc4ccccc4s3)n2-c2ccccc2)cc1
InChIInChI=1S/C25H22N4OS3/c1-18-11-13-20(14-12-18)30-15-16-31-24-28-27-23(29(24)19-7-3-2-4-8-19)17-32-25-26-21-9-5-6-10-22(21)33-25/h2-14H,15-17H2,1H3
InChIKeyANQUKHINLOGJEY-UHFFFAOYSA-N
MW490.68 g/mol
LogP6.65
Rot. Bonds9

About 2-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole

2-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole (PubChem CID 3431486) has the molecular formula C25H22N4OS3 and a molecular weight of 490.68 g/mol. Its IUPAC name is 2-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
PubChem CID3431486
Molecular FormulaC25H22N4OS3
Molecular Weight490.68 g/mol
Exact Mass490.10
IUPAC Name2-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
SMILESCc1ccc(OCCSc2nnc(CSc3nc4ccccc4s3)n2-c2ccccc2)cc1
InChIInChI=1S/C25H22N4OS3/c1-18-11-13-20(14-12-18)30-15-16-31-24-28-27-23(29(24)19-7-3-2-4-8-19)17-32-25-26-21-9-5-6-10-22(21)33-25/h2-14H,15-17H2,1H3
InChIKeyANQUKHINLOGJEY-UHFFFAOYSA-N
XLogP6.65
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazole
CID 21014008
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]-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-butan-2-ylacetamide
CID 3976789
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-[[4-benzyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 27921871
2-[2-(4-methylphenoxy)ethylsulfanyl]-1,4,5-triphenylimidazole
CID 5228080
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 1185870
4-(4-methoxyphenyl)-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2193973
3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(3-methylphenyl)-4-phenyl-1,2,4-triazole
CID 3453939
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 5104601
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46810479

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole (CID 3431486) is 2-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole is Cc1ccc(OCCSc2nnc(CSc3nc4ccccc4s3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole?
The InChIKey is ANQUKHINLOGJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4OS3/c1-18-11-13-20(14-12-18)30-15-16-31-24-28-27-23(29(24)19-7-3-2-4-8-19)17-32-25-26-21-9-5-6-10-22(21)33-25/h2-14H,15-17H2,1H3.
What are the key properties of 2-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole?
2-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole has a molecular weight of 490.68 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 3431486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).