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

C19H18N4S3 — CID 4270502

IUPAC2-[(4-phenyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole
SMILESCCCSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1
InChIInChI=1S/C19H18N4S3/c1-2-12-24-18-22-21-17(23(18)14-8-4-3-5-9-14)13-25-19-20-15-10-6-7-11-16(15)26-19/h3-11H,2,12-13H2,1H3
InChIKeyOIAZFFXIXTUXFO-UHFFFAOYSA-N
MW398.58 g/mol
LogP5.67
Rot. Bonds7

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

2-[(4-phenyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole (PubChem CID 4270502) has the molecular formula C19H18N4S3 and a molecular weight of 398.58 g/mol. Its IUPAC name is 2-[(4-phenyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-phenyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole
PubChem CID4270502
Molecular FormulaC19H18N4S3
Molecular Weight398.58 g/mol
Exact Mass398.07
IUPAC Name2-[(4-phenyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole
SMILESCCCSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1
InChIInChI=1S/C19H18N4S3/c1-2-12-24-18-22-21-17(23(18)14-8-4-3-5-9-14)13-25-19-20-15-10-6-7-11-16(15)26-19/h3-11H,2,12-13H2,1H3
InChIKeyOIAZFFXIXTUXFO-UHFFFAOYSA-N
XLogP5.67
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[(4-phenyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole (CID 4270502) is 2-[(4-phenyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-phenyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(4-phenyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole is CCCSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1.
What is the InChIKey of 2-[(4-phenyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole?
The InChIKey is OIAZFFXIXTUXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4S3/c1-2-12-24-18-22-21-17(23(18)14-8-4-3-5-9-14)13-25-19-20-15-10-6-7-11-16(15)26-19/h3-11H,2,12-13H2,1H3.
What are the key properties of 2-[(4-phenyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole?
2-[(4-phenyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole has a molecular weight of 398.58 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 4270502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).