1-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

C15H10FN3S2 — CID 703912

IUPAC1-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESFc1ccccc1CSc1nnc2sc3ccccc3n12
InChIInChI=1S/C15H10FN3S2/c16-11-6-2-1-5-10(11)9-20-14-17-18-15-19(14)12-7-3-4-8-13(12)21-15/h1-8H,9H2
InChIKeyYFDSTDAERWPENG-UHFFFAOYSA-N
MW315.40 g/mol
LogP4.38
Rot. Bonds3

About 1-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

1-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (PubChem CID 703912) has the molecular formula C15H10FN3S2 and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
PubChem CID703912
Molecular FormulaC15H10FN3S2
Molecular Weight315.40 g/mol
Exact Mass315.03
IUPAC Name1-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESFc1ccccc1CSc1nnc2sc3ccccc3n12
InChIInChI=1S/C15H10FN3S2/c16-11-6-2-1-5-10(11)9-20-14-17-18-15-19(14)12-7-3-4-8-13(12)21-15/h1-8H,9H2
InChIKeyYFDSTDAERWPENG-UHFFFAOYSA-N
XLogP4.38
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The IUPAC name of 1-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (CID 703912) is 1-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.
What is the SMILES notation for 1-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The canonical SMILES for 1-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is Fc1ccccc1CSc1nnc2sc3ccccc3n12.
What is the InChIKey of 1-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The InChIKey is YFDSTDAERWPENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3S2/c16-11-6-2-1-5-10(11)9-20-14-17-18-15-19(14)12-7-3-4-8-13(12)21-15/h1-8H,9H2.
What are the key properties of 1-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
1-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole has a molecular weight of 315.40 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is sourced from PubChem (CID 703912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).