benzenethiol;2H-benzotriazole

C12H11N3S — CID 158272752

IUPACbenzenethiol;2H-benzotriazole
SMILESSc1ccccc1.c1ccc2n[nH]nc2c1
InChIInChI=1S/C6H5N3.C6H6S/c1-2-4-6-5(3-1)7-9-8-6;7-6-4-2-1-3-5-6/h1-4H,(H,7,8,9);1-5,7H
InChIKeyGJGAAOVWYXERBS-UHFFFAOYSA-N
MW229.31 g/mol
LogP2.93
Rot. Bonds

About benzenethiol;2H-benzotriazole

benzenethiol;2H-benzotriazole (PubChem CID 158272752) has the molecular formula C12H11N3S and a molecular weight of 229.31 g/mol. Its IUPAC name is benzenethiol;2H-benzotriazole.

Molecular Properties

Compound Namebenzenethiol;2H-benzotriazole
PubChem CID158272752
Molecular FormulaC12H11N3S
Molecular Weight229.31 g/mol
Exact Mass229.07
IUPAC Namebenzenethiol;2H-benzotriazole
SMILESSc1ccccc1.c1ccc2n[nH]nc2c1
InChIInChI=1S/C6H5N3.C6H6S/c1-2-4-6-5(3-1)7-9-8-6;7-6-4-2-1-3-5-6/h1-4H,(H,7,8,9);1-5,7H
InChIKeyGJGAAOVWYXERBS-UHFFFAOYSA-N
XLogP2.93
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 benzenethiol;2H-benzotriazole?
The IUPAC name of benzenethiol;2H-benzotriazole (CID 158272752) is benzenethiol;2H-benzotriazole.
What is the SMILES notation for benzenethiol;2H-benzotriazole?
The canonical SMILES for benzenethiol;2H-benzotriazole is Sc1ccccc1.c1ccc2n[nH]nc2c1.
What is the InChIKey of benzenethiol;2H-benzotriazole?
The InChIKey is GJGAAOVWYXERBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3.C6H6S/c1-2-4-6-5(3-1)7-9-8-6;7-6-4-2-1-3-5-6/h1-4H,(H,7,8,9);1-5,7H.
What are the key properties of benzenethiol;2H-benzotriazole?
benzenethiol;2H-benzotriazole has a molecular weight of 229.31 g/mol, XLogP of 2.93, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiol;2H-benzotriazole is sourced from PubChem (CID 158272752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).