5-phenylsulfanyl-2H-benzotriazole

C12H9N3S — CID 66669065

IUPAC5-phenylsulfanyl-2H-benzotriazole
SMILESc1ccc(Sc2ccc3n[nH]nc3c2)cc1
InChIInChI=1S/C12H9N3S/c1-2-4-9(5-3-1)16-10-6-7-11-12(8-10)14-15-13-11/h1-8H,(H,13,14,15)
InChIKeyRXZXKRQZULQQFN-UHFFFAOYSA-N
MW227.29 g/mol
LogP3.11
Rot. Bonds2

About 5-phenylsulfanyl-2H-benzotriazole

5-phenylsulfanyl-2H-benzotriazole (PubChem CID 66669065) has the molecular formula C12H9N3S and a molecular weight of 227.29 g/mol. Its IUPAC name is 5-phenylsulfanyl-2H-benzotriazole.

Molecular Properties

Compound Name5-phenylsulfanyl-2H-benzotriazole
PubChem CID66669065
Molecular FormulaC12H9N3S
Molecular Weight227.29 g/mol
Exact Mass227.05
IUPAC Name5-phenylsulfanyl-2H-benzotriazole
SMILESc1ccc(Sc2ccc3n[nH]nc3c2)cc1
InChIInChI=1S/C12H9N3S/c1-2-4-9(5-3-1)16-10-6-7-11-12(8-10)14-15-13-11/h1-8H,(H,13,14,15)
InChIKeyRXZXKRQZULQQFN-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 5-phenylsulfanyl-2H-benzotriazole?
The IUPAC name of 5-phenylsulfanyl-2H-benzotriazole (CID 66669065) is 5-phenylsulfanyl-2H-benzotriazole.
What is the SMILES notation for 5-phenylsulfanyl-2H-benzotriazole?
The canonical SMILES for 5-phenylsulfanyl-2H-benzotriazole is c1ccc(Sc2ccc3n[nH]nc3c2)cc1.
What is the InChIKey of 5-phenylsulfanyl-2H-benzotriazole?
The InChIKey is RXZXKRQZULQQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S/c1-2-4-9(5-3-1)16-10-6-7-11-12(8-10)14-15-13-11/h1-8H,(H,13,14,15).
What are the key properties of 5-phenylsulfanyl-2H-benzotriazole?
5-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 5-phenylsulfanyl-2H-benzotriazole is sourced from PubChem (CID 66669065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).