2-[[4-benzyl-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole

C24H21N5S3 — CID 41456966

IUPAC2-[[4-benzyl-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
SMILESc1ccc(Cn2c(CSc3nc4ccccc4s3)nnc2SCCc2ccccn2)cc1
InChIInChI=1S/C24H21N5S3/c1-2-8-18(9-3-1)16-29-22(17-31-24-26-20-11-4-5-12-21(20)32-24)27-28-23(29)30-15-13-19-10-6-7-14-25-19/h1-12,14H,13,15-17H2
InChIKeyPQNVVIGGNJIHHI-UHFFFAOYSA-N
MW475.67 g/mol
LogP5.96
Rot. Bonds9

About 2-[[4-benzyl-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole

2-[[4-benzyl-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole (PubChem CID 41456966) has the molecular formula C24H21N5S3 and a molecular weight of 475.67 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-benzyl-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
PubChem CID41456966
Molecular FormulaC24H21N5S3
Molecular Weight475.67 g/mol
Exact Mass475.10
IUPAC Name2-[[4-benzyl-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
SMILESc1ccc(Cn2c(CSc3nc4ccccc4s3)nnc2SCCc2ccccn2)cc1
InChIInChI=1S/C24H21N5S3/c1-2-8-18(9-3-1)16-29-22(17-31-24-26-20-11-4-5-12-21(20)32-24)27-28-23(29)30-15-13-19-10-6-7-14-25-19/h1-12,14H,13,15-17H2
InChIKeyPQNVVIGGNJIHHI-UHFFFAOYSA-N
XLogP5.96
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.67
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[4-benzyl-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-benzyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 27921871
4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 42974638
4-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
CID 30334149
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4809982
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2623500
ethyl N-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 29191470
3-amino-2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile
CID 4652811
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 46617064
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-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 98407552
2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine
CID 46695259
2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 2390505

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-benzyl-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole (CID 41456966) is 2-[[4-benzyl-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-benzyl-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-benzyl-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole is c1ccc(Cn2c(CSc3nc4ccccc4s3)nnc2SCCc2ccccn2)cc1.
What is the InChIKey of 2-[[4-benzyl-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole?
The InChIKey is PQNVVIGGNJIHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5S3/c1-2-8-18(9-3-1)16-29-22(17-31-24-26-20-11-4-5-12-21(20)32-24)27-28-23(29)30-15-13-19-10-6-7-14-25-19/h1-12,14H,13,15-17H2.
What are the key properties of 2-[[4-benzyl-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole?
2-[[4-benzyl-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole has a molecular weight of 475.67 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 41456966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).