4-phenylsulfanyl-2H-benzotriazole

C12H9N3S — CID 69186169

IUPAC4-phenylsulfanyl-2H-benzotriazole
SMILESc1ccc(Sc2cccc3n[nH]nc23)cc1
InChIInChI=1S/C12H9N3S/c1-2-5-9(6-3-1)16-11-8-4-7-10-12(11)14-15-13-10/h1-8H,(H,13,14,15)
InChIKeyAEEBDYIPATWUJO-UHFFFAOYSA-N
MW227.29 g/mol
LogP3.11
Rot. Bonds2

About 4-phenylsulfanyl-2H-benzotriazole

4-phenylsulfanyl-2H-benzotriazole (PubChem CID 69186169) has the molecular formula C12H9N3S and a molecular weight of 227.29 g/mol. Its IUPAC name is 4-phenylsulfanyl-2H-benzotriazole.

Molecular Properties

Compound Name4-phenylsulfanyl-2H-benzotriazole
PubChem CID69186169
Molecular FormulaC12H9N3S
Molecular Weight227.29 g/mol
Exact Mass227.05
IUPAC Name4-phenylsulfanyl-2H-benzotriazole
SMILESc1ccc(Sc2cccc3n[nH]nc23)cc1
InChIInChI=1S/C12H9N3S/c1-2-5-9(6-3-1)16-11-8-4-7-10-12(11)14-15-13-10/h1-8H,(H,13,14,15)
InChIKeyAEEBDYIPATWUJO-UHFFFAOYSA-N
XLogP3.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanyl-2H-benzotriazole?
The IUPAC name of 4-phenylsulfanyl-2H-benzotriazole (CID 69186169) is 4-phenylsulfanyl-2H-benzotriazole.
What is the SMILES notation for 4-phenylsulfanyl-2H-benzotriazole?
The canonical SMILES for 4-phenylsulfanyl-2H-benzotriazole is c1ccc(Sc2cccc3n[nH]nc23)cc1.
What is the InChIKey of 4-phenylsulfanyl-2H-benzotriazole?
The InChIKey is AEEBDYIPATWUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S/c1-2-5-9(6-3-1)16-11-8-4-7-10-12(11)14-15-13-10/h1-8H,(H,13,14,15).
What are the key properties of 4-phenylsulfanyl-2H-benzotriazole?
4-phenylsulfanyl-2H-benzotriazole has a molecular weight of 227.29 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanyl-2H-benzotriazole is sourced from PubChem (CID 69186169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).