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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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).