7-thiophen-2-yl-4-[5-(4H-triazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole

C16H9N5S3 — CID 126559670

IUPAC7-thiophen-2-yl-4-[5-(4H-triazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESC1=NN=NC1c1ccc(-c2ccc(-c3cccs3)c3nsnc23)s1
InChIInChI=1S/C16H9N5S3/c1-2-12(22-7-1)9-3-4-10(16-15(9)19-24-20-16)13-5-6-14(23-13)11-8-17-21-18-11/h1-8,11H
InChIKeyTYWIYAXLMDRGHQ-UHFFFAOYSA-N
MW367.48 g/mol
LogP5.64
Rot. Bonds3

About 7-thiophen-2-yl-4-[5-(4H-triazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole

7-thiophen-2-yl-4-[5-(4H-triazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 126559670) has the molecular formula C16H9N5S3 and a molecular weight of 367.48 g/mol. Its IUPAC name is 7-thiophen-2-yl-4-[5-(4H-triazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-thiophen-2-yl-4-[5-(4H-triazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID126559670
Molecular FormulaC16H9N5S3
Molecular Weight367.48 g/mol
Exact Mass367.00
IUPAC Name7-thiophen-2-yl-4-[5-(4H-triazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESC1=NN=NC1c1ccc(-c2ccc(-c3cccs3)c3nsnc23)s1
InChIInChI=1S/C16H9N5S3/c1-2-12(22-7-1)9-3-4-10(16-15(9)19-24-20-16)13-5-6-14(23-13)11-8-17-21-18-11/h1-8,11H
InChIKeyTYWIYAXLMDRGHQ-UHFFFAOYSA-N
XLogP5.64
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.48
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-thiophen-2-yl-4-[5-(4H-triazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 7-thiophen-2-yl-4-[5-(4H-triazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 126559670) is 7-thiophen-2-yl-4-[5-(4H-triazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-thiophen-2-yl-4-[5-(4H-triazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 7-thiophen-2-yl-4-[5-(4H-triazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole is C1=NN=NC1c1ccc(-c2ccc(-c3cccs3)c3nsnc23)s1.
What is the InChIKey of 7-thiophen-2-yl-4-[5-(4H-triazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is TYWIYAXLMDRGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N5S3/c1-2-12(22-7-1)9-3-4-10(16-15(9)19-24-20-16)13-5-6-14(23-13)11-8-17-21-18-11/h1-8,11H.
What are the key properties of 7-thiophen-2-yl-4-[5-(4H-triazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
7-thiophen-2-yl-4-[5-(4H-triazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 367.48 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-thiophen-2-yl-4-[5-(4H-triazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 126559670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).