2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole

C16H11FN4S2 — CID 57382438

IUPAC2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
SMILESFc1ccc(-n2cc(CSc3nc4ccccc4s3)nn2)cc1
InChIInChI=1S/C16H11FN4S2/c17-11-5-7-13(8-6-11)21-9-12(19-20-21)10-22-16-18-14-3-1-2-4-15(14)23-16/h1-9H,10H2
InChIKeyAEUZPURMUGHSJT-UHFFFAOYSA-N
MW342.42 g/mol
LogP4.31
Rot. Bonds4

About 2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole

2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole (PubChem CID 57382438) has the molecular formula C16H11FN4S2 and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
PubChem CID57382438
Molecular FormulaC16H11FN4S2
Molecular Weight342.42 g/mol
Exact Mass342.04
IUPAC Name2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
SMILESFc1ccc(-n2cc(CSc3nc4ccccc4s3)nn2)cc1
InChIInChI=1S/C16H11FN4S2/c17-11-5-7-13(8-6-11)21-9-12(19-20-21)10-22-16-18-14-3-1-2-4-15(14)23-16/h1-9H,10H2
InChIKeyAEUZPURMUGHSJT-UHFFFAOYSA-N
XLogP4.31
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole (CID 57382438) is 2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole is Fc1ccc(-n2cc(CSc3nc4ccccc4s3)nn2)cc1.
What is the InChIKey of 2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
The InChIKey is AEUZPURMUGHSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4S2/c17-11-5-7-13(8-6-11)21-9-12(19-20-21)10-22-16-18-14-3-1-2-4-15(14)23-16/h1-9H,10H2.
What are the key properties of 2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole has a molecular weight of 342.42 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 57382438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).