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

C15H10FN3S2 — CID 706008

IUPAC1-[(4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESFc1ccc(CSc2nnc3sc4ccccc4n23)cc1
InChIInChI=1S/C15H10FN3S2/c16-11-7-5-10(6-8-11)9-20-14-17-18-15-19(14)12-3-1-2-4-13(12)21-15/h1-8H,9H2
InChIKeyQFALSTLBBIMCIJ-UHFFFAOYSA-N
MW315.40 g/mol
LogP4.38
Rot. Bonds3

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

1-[(4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (PubChem CID 706008) has the molecular formula C15H10FN3S2 and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
PubChem CID706008
Molecular FormulaC15H10FN3S2
Molecular Weight315.40 g/mol
Exact Mass315.03
IUPAC Name1-[(4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESFc1ccc(CSc2nnc3sc4ccccc4n23)cc1
InChIInChI=1S/C15H10FN3S2/c16-11-7-5-10(6-8-11)9-20-14-17-18-15-19(14)12-3-1-2-4-13(12)21-15/h1-8H,9H2
InChIKeyQFALSTLBBIMCIJ-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-[(4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The IUPAC name of 1-[(4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (CID 706008) is 1-[(4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.
What is the SMILES notation for 1-[(4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The canonical SMILES for 1-[(4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is Fc1ccc(CSc2nnc3sc4ccccc4n23)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The InChIKey is QFALSTLBBIMCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3S2/c16-11-7-5-10(6-8-11)9-20-14-17-18-15-19(14)12-3-1-2-4-13(12)21-15/h1-8H,9H2.
What are the key properties of 1-[(4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
1-[(4-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-[(4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is sourced from PubChem (CID 706008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).