6-(1H-1,2,4-triazol-5-yl)-1,2,3-benzothiadiazole

C8H5N5S — CID 67417076

IUPAC6-(1H-1,2,4-triazol-5-yl)-1,2,3-benzothiadiazole
SMILESc1n[nH]c(-c2ccc3nnsc3c2)n1
InChIInChI=1S/C8H5N5S/c1-2-6-7(14-13-11-6)3-5(1)8-9-4-10-12-8/h1-4H,(H,9,10,12)
InChIKeyPCFDZEYHKADNKA-UHFFFAOYSA-N
MW203.23 g/mol
LogP1.48
Rot. Bonds1

About 6-(1H-1,2,4-triazol-5-yl)-1,2,3-benzothiadiazole

6-(1H-1,2,4-triazol-5-yl)-1,2,3-benzothiadiazole (PubChem CID 67417076) has the molecular formula C8H5N5S and a molecular weight of 203.23 g/mol. Its IUPAC name is 6-(1H-1,2,4-triazol-5-yl)-1,2,3-benzothiadiazole.

Molecular Properties

Compound Name6-(1H-1,2,4-triazol-5-yl)-1,2,3-benzothiadiazole
PubChem CID67417076
Molecular FormulaC8H5N5S
Molecular Weight203.23 g/mol
Exact Mass203.03
IUPAC Name6-(1H-1,2,4-triazol-5-yl)-1,2,3-benzothiadiazole
SMILESc1n[nH]c(-c2ccc3nnsc3c2)n1
InChIInChI=1S/C8H5N5S/c1-2-6-7(14-13-11-6)3-5(1)8-9-4-10-12-8/h1-4H,(H,9,10,12)
InChIKeyPCFDZEYHKADNKA-UHFFFAOYSA-N
XLogP1.48
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.23
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(1H-1,2,4-triazol-5-yl)-1,2-benzothiazole
CID 67415178
6-(1H-pyrrol-3-yl)-1,2,3-benzothiadiazole
CID 67415429
5-(3,4-dichlorophenyl)-1H-1,2,4-triazole
CID 58503677
6-(1H-pyrrol-2-yl)-1,2,3-benzothiadiazole
CID 67415883
5-(3-iodo-4-methylphenyl)-1H-1,2,4-triazole
CID 58170519
5-(4-bromophenyl)-1H-1,2,4-triazole
CID 46948734
3-[2-(4-methylphenyl)ethyl]-5-(1H-1,2,4-triazol-5-yl)-2H-indazole
CID 142209039
5-(3-fluorophenyl)-1H-1,2,4-triazole
CID 53264352
5-(3-tert-butylphenyl)-1H-1,2,4-triazole
CID 58412583
[4-(1H-1,2,4-triazol-5-yl)phenyl]methanol
CID 57474693
2-chloro-5-(1H-1,2,4-triazol-5-yl)pyridine
CID 126673733
2-fluoro-5-(1H-1,2,4-triazol-5-yl)pyridine
CID 91801574

Frequently Asked Questions

What is the IUPAC name of 6-(1H-1,2,4-triazol-5-yl)-1,2,3-benzothiadiazole?
The IUPAC name of 6-(1H-1,2,4-triazol-5-yl)-1,2,3-benzothiadiazole (CID 67417076) is 6-(1H-1,2,4-triazol-5-yl)-1,2,3-benzothiadiazole.
What is the SMILES notation for 6-(1H-1,2,4-triazol-5-yl)-1,2,3-benzothiadiazole?
The canonical SMILES for 6-(1H-1,2,4-triazol-5-yl)-1,2,3-benzothiadiazole is c1n[nH]c(-c2ccc3nnsc3c2)n1.
What is the InChIKey of 6-(1H-1,2,4-triazol-5-yl)-1,2,3-benzothiadiazole?
The InChIKey is PCFDZEYHKADNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N5S/c1-2-6-7(14-13-11-6)3-5(1)8-9-4-10-12-8/h1-4H,(H,9,10,12).
What are the key properties of 6-(1H-1,2,4-triazol-5-yl)-1,2,3-benzothiadiazole?
6-(1H-1,2,4-triazol-5-yl)-1,2,3-benzothiadiazole has a molecular weight of 203.23 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-1,2,4-triazol-5-yl)-1,2,3-benzothiadiazole is sourced from PubChem (CID 67417076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).