2-(benzotriazol-2-yl)benzenethiol

C12H9N3S — CID 11300835

IUPAC2-(benzotriazol-2-yl)benzenethiol
SMILESSc1ccccc1-n1nc2ccccc2n1
InChIInChI=1S/C12H9N3S/c16-12-8-4-3-7-11(12)15-13-9-5-1-2-6-10(9)14-15/h1-8,16H
InChIKeyQVAQBTYYLYWXLS-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.71
Rot. Bonds1

About 2-(benzotriazol-2-yl)benzenethiol

2-(benzotriazol-2-yl)benzenethiol (PubChem CID 11300835) has the molecular formula C12H9N3S and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)benzenethiol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)benzenethiol
PubChem CID11300835
Molecular FormulaC12H9N3S
Molecular Weight227.29 g/mol
Exact Mass227.05
IUPAC Name2-(benzotriazol-2-yl)benzenethiol
SMILESSc1ccccc1-n1nc2ccccc2n1
InChIInChI=1S/C12H9N3S/c16-12-8-4-3-7-11(12)15-13-9-5-1-2-6-10(9)14-15/h1-8,16H
InChIKeyQVAQBTYYLYWXLS-UHFFFAOYSA-N
XLogP2.71
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)benzenethiol?
The IUPAC name of 2-(benzotriazol-2-yl)benzenethiol (CID 11300835) is 2-(benzotriazol-2-yl)benzenethiol.
What is the SMILES notation for 2-(benzotriazol-2-yl)benzenethiol?
The canonical SMILES for 2-(benzotriazol-2-yl)benzenethiol is Sc1ccccc1-n1nc2ccccc2n1.
What is the InChIKey of 2-(benzotriazol-2-yl)benzenethiol?
The InChIKey is QVAQBTYYLYWXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S/c16-12-8-4-3-7-11(12)15-13-9-5-1-2-6-10(9)14-15/h1-8,16H.
What are the key properties of 2-(benzotriazol-2-yl)benzenethiol?
2-(benzotriazol-2-yl)benzenethiol has a molecular weight of 227.29 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)benzenethiol is sourced from PubChem (CID 11300835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).