4-(2H-benzotriazol-4-ylsulfanyl)-2H-benzotriazole

C12H8N6S — CID 130431626

IUPAC4-(2H-benzotriazol-4-ylsulfanyl)-2H-benzotriazole
SMILESc1cc(Sc2cccc3n[nH]nc23)c2n[nH]nc2c1
InChIInChI=1S/C12H8N6S/c1-3-7-11(15-17-13-7)9(5-1)19-10-6-2-4-8-12(10)16-18-14-8/h1-6H,(H,13,15,17)(H,14,16,18)
InChIKeyRZVHTFASLUSTNY-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.38
Rot. Bonds2

About 4-(2H-benzotriazol-4-ylsulfanyl)-2H-benzotriazole

4-(2H-benzotriazol-4-ylsulfanyl)-2H-benzotriazole (PubChem CID 130431626) has the molecular formula C12H8N6S and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-(2H-benzotriazol-4-ylsulfanyl)-2H-benzotriazole.

Molecular Properties

Compound Name4-(2H-benzotriazol-4-ylsulfanyl)-2H-benzotriazole
PubChem CID130431626
Molecular FormulaC12H8N6S
Molecular Weight268.31 g/mol
Exact Mass268.05
IUPAC Name4-(2H-benzotriazol-4-ylsulfanyl)-2H-benzotriazole
SMILESc1cc(Sc2cccc3n[nH]nc23)c2n[nH]nc2c1
InChIInChI=1S/C12H8N6S/c1-3-7-11(15-17-13-7)9(5-1)19-10-6-2-4-8-12(10)16-18-14-8/h1-6H,(H,13,15,17)(H,14,16,18)
InChIKeyRZVHTFASLUSTNY-UHFFFAOYSA-N
XLogP2.38
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2H-benzotriazol-4-ylsulfanyl)-2H-benzotriazole?
The IUPAC name of 4-(2H-benzotriazol-4-ylsulfanyl)-2H-benzotriazole (CID 130431626) is 4-(2H-benzotriazol-4-ylsulfanyl)-2H-benzotriazole.
What is the SMILES notation for 4-(2H-benzotriazol-4-ylsulfanyl)-2H-benzotriazole?
The canonical SMILES for 4-(2H-benzotriazol-4-ylsulfanyl)-2H-benzotriazole is c1cc(Sc2cccc3n[nH]nc23)c2n[nH]nc2c1.
What is the InChIKey of 4-(2H-benzotriazol-4-ylsulfanyl)-2H-benzotriazole?
The InChIKey is RZVHTFASLUSTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6S/c1-3-7-11(15-17-13-7)9(5-1)19-10-6-2-4-8-12(10)16-18-14-8/h1-6H,(H,13,15,17)(H,14,16,18).
What are the key properties of 4-(2H-benzotriazol-4-ylsulfanyl)-2H-benzotriazole?
4-(2H-benzotriazol-4-ylsulfanyl)-2H-benzotriazole has a molecular weight of 268.31 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-benzotriazol-4-ylsulfanyl)-2H-benzotriazole is sourced from PubChem (CID 130431626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).