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

C16H13N3S2 — CID 2937092

IUPAC1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESc1ccc(CCSc2nnc3sc4ccccc4n23)cc1
InChIInChI=1S/C16H13N3S2/c1-2-6-12(7-3-1)10-11-20-15-17-18-16-19(15)13-8-4-5-9-14(13)21-16/h1-9H,10-11H2
InChIKeyBNXKARNVXHVPLC-UHFFFAOYSA-N
MW311.44 g/mol
LogP4.28
Rot. Bonds4

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

1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (PubChem CID 2937092) has the molecular formula C16H13N3S2 and a molecular weight of 311.44 g/mol. Its IUPAC name is 1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.

Molecular Properties

Compound Name1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
PubChem CID2937092
Molecular FormulaC16H13N3S2
Molecular Weight311.44 g/mol
Exact Mass311.06
IUPAC Name1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESc1ccc(CCSc2nnc3sc4ccccc4n23)cc1
InChIInChI=1S/C16H13N3S2/c1-2-6-12(7-3-1)10-11-20-15-17-18-16-19(15)13-8-4-5-9-14(13)21-16/h1-9H,10-11H2
InChIKeyBNXKARNVXHVPLC-UHFFFAOYSA-N
XLogP4.28
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The IUPAC name of 1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (CID 2937092) is 1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.
What is the SMILES notation for 1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The canonical SMILES for 1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is c1ccc(CCSc2nnc3sc4ccccc4n23)cc1.
What is the InChIKey of 1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The InChIKey is BNXKARNVXHVPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3S2/c1-2-6-12(7-3-1)10-11-20-15-17-18-16-19(15)13-8-4-5-9-14(13)21-16/h1-9H,10-11H2.
What are the key properties of 1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole has a molecular weight of 311.44 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is sourced from PubChem (CID 2937092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).