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

C12H7N5S — CID 71151522

IUPAC4-(2H-benzotriazol-5-yl)-1,2,3-benzothiadiazole
SMILESc1cc(-c2ccc3n[nH]nc3c2)c2nnsc2c1
InChIInChI=1S/C12H7N5S/c1-2-8(12-11(3-1)18-17-15-12)7-4-5-9-10(6-7)14-16-13-9/h1-6H,(H,13,14,16)
InChIKeyQUJURJSGMSLBRD-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.63
Rot. Bonds1

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

4-(2H-benzotriazol-5-yl)-1,2,3-benzothiadiazole (PubChem CID 71151522) has the molecular formula C12H7N5S and a molecular weight of 253.29 g/mol. Its IUPAC name is 4-(2H-benzotriazol-5-yl)-1,2,3-benzothiadiazole.

Molecular Properties

Compound Name4-(2H-benzotriazol-5-yl)-1,2,3-benzothiadiazole
PubChem CID71151522
Molecular FormulaC12H7N5S
Molecular Weight253.29 g/mol
Exact Mass253.04
IUPAC Name4-(2H-benzotriazol-5-yl)-1,2,3-benzothiadiazole
SMILESc1cc(-c2ccc3n[nH]nc3c2)c2nnsc2c1
InChIInChI=1S/C12H7N5S/c1-2-8(12-11(3-1)18-17-15-12)7-4-5-9-10(6-7)14-16-13-9/h1-6H,(H,13,14,16)
InChIKeyQUJURJSGMSLBRD-UHFFFAOYSA-N
XLogP2.63
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-pyrazolo[1,5-a]pyridin-5-yl-1,2,3-benzothiadiazole
CID 167931245
1,2,3-benzothiadiazole-4-thiol
CID 135524836
3-(1,3-benzothiazol-2-yl)-7-(2H-benzotriazol-5-yl)-10H-phenothiazine
CID 135224785
2H-benzotriazole;praseodymium
CID 160995657
5-(4-tert-butylphenyl)-2H-benzotriazole
CID 126668358
5-(1H-imidazol-2-yl)-2H-benzotriazole
CID 90983409
5-(4-fluoro-3-propylphenyl)-2H-benzotriazole
CID 91805832
1-[5-(1,2,3-benzothiadiazol-4-yl)-6-(6-methyl-2-pyridinyl)-2,3-dihydroimidazo[1,2-a]imidazol-1-yl]ethanone
CID 170341095
5-(1H-benzimidazol-2-yl)-2H-benzotriazole;molecular hydrogen
CID 145194821
[7-(2H-benzotriazol-4-yl)isoquinolin-3-yl]carbamic acid
CID 129159008
2H-benzotriazol-4-amine;dihydrochloride
CID 162339490
6-(1H-pyrrol-3-yl)-1,2,3-benzothiadiazole
CID 67415429

Frequently Asked Questions

What is the IUPAC name of 4-(2H-benzotriazol-5-yl)-1,2,3-benzothiadiazole?
The IUPAC name of 4-(2H-benzotriazol-5-yl)-1,2,3-benzothiadiazole (CID 71151522) is 4-(2H-benzotriazol-5-yl)-1,2,3-benzothiadiazole.
What is the SMILES notation for 4-(2H-benzotriazol-5-yl)-1,2,3-benzothiadiazole?
The canonical SMILES for 4-(2H-benzotriazol-5-yl)-1,2,3-benzothiadiazole is c1cc(-c2ccc3n[nH]nc3c2)c2nnsc2c1.
What is the InChIKey of 4-(2H-benzotriazol-5-yl)-1,2,3-benzothiadiazole?
The InChIKey is QUJURJSGMSLBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5S/c1-2-8(12-11(3-1)18-17-15-12)7-4-5-9-10(6-7)14-16-13-9/h1-6H,(H,13,14,16).
What are the key properties of 4-(2H-benzotriazol-5-yl)-1,2,3-benzothiadiazole?
4-(2H-benzotriazol-5-yl)-1,2,3-benzothiadiazole has a molecular weight of 253.29 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-benzotriazol-5-yl)-1,2,3-benzothiadiazole is sourced from PubChem (CID 71151522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).