1-phenylsulfanylbenzotriazole

C12H9N3S — CID 39846815

IUPAC1-phenylsulfanylbenzotriazole
SMILESc1ccc(Sn2nnc3ccccc32)cc1
InChIInChI=1S/C12H9N3S/c1-2-6-10(7-3-1)16-15-12-9-5-4-8-11(12)13-14-15/h1-9H
InChIKeyJMQZIYFUDHJPOV-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.99
Rot. Bonds2

About 1-phenylsulfanylbenzotriazole

1-phenylsulfanylbenzotriazole (PubChem CID 39846815) has the molecular formula C12H9N3S and a molecular weight of 227.29 g/mol. Its IUPAC name is 1-phenylsulfanylbenzotriazole.

Molecular Properties

Compound Name1-phenylsulfanylbenzotriazole
PubChem CID39846815
Molecular FormulaC12H9N3S
Molecular Weight227.29 g/mol
Exact Mass227.05
IUPAC Name1-phenylsulfanylbenzotriazole
SMILESc1ccc(Sn2nnc3ccccc32)cc1
InChIInChI=1S/C12H9N3S/c1-2-6-10(7-3-1)16-15-12-9-5-4-8-11(12)13-14-15/h1-9H
InChIKeyJMQZIYFUDHJPOV-UHFFFAOYSA-N
XLogP2.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenylsulfanylbenzotriazole?
The IUPAC name of 1-phenylsulfanylbenzotriazole (CID 39846815) is 1-phenylsulfanylbenzotriazole.
What is the SMILES notation for 1-phenylsulfanylbenzotriazole?
The canonical SMILES for 1-phenylsulfanylbenzotriazole is c1ccc(Sn2nnc3ccccc32)cc1.
What is the InChIKey of 1-phenylsulfanylbenzotriazole?
The InChIKey is JMQZIYFUDHJPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S/c1-2-6-10(7-3-1)16-15-12-9-5-4-8-11(12)13-14-15/h1-9H.
What are the key properties of 1-phenylsulfanylbenzotriazole?
1-phenylsulfanylbenzotriazole has a molecular weight of 227.29 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanylbenzotriazole is sourced from PubChem (CID 39846815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).