2H-benzotriazol-5-yl hypochlorite

C6H4ClN3O — CID 141130310

IUPAC2H-benzotriazol-5-yl hypochlorite
SMILESClOc1ccc2n[nH]nc2c1
InChIInChI=1S/C6H4ClN3O/c7-11-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)
InChIKeyPOLHQWYTNQPUIZ-UHFFFAOYSA-N
MW169.57 g/mol
LogP1.49
Rot. Bonds1

About 2H-benzotriazol-5-yl hypochlorite

2H-benzotriazol-5-yl hypochlorite (PubChem CID 141130310) has the molecular formula C6H4ClN3O and a molecular weight of 169.57 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl hypochlorite.

Molecular Properties

Compound Name2H-benzotriazol-5-yl hypochlorite
PubChem CID141130310
Molecular FormulaC6H4ClN3O
Molecular Weight169.57 g/mol
Exact Mass169.00
IUPAC Name2H-benzotriazol-5-yl hypochlorite
SMILESClOc1ccc2n[nH]nc2c1
InChIInChI=1S/C6H4ClN3O/c7-11-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)
InChIKeyPOLHQWYTNQPUIZ-UHFFFAOYSA-N
XLogP1.49
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.57
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl hypochlorite?
The IUPAC name of 2H-benzotriazol-5-yl hypochlorite (CID 141130310) is 2H-benzotriazol-5-yl hypochlorite.
What is the SMILES notation for 2H-benzotriazol-5-yl hypochlorite?
The canonical SMILES for 2H-benzotriazol-5-yl hypochlorite is ClOc1ccc2n[nH]nc2c1.
What is the InChIKey of 2H-benzotriazol-5-yl hypochlorite?
The InChIKey is POLHQWYTNQPUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3O/c7-11-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10).
What are the key properties of 2H-benzotriazol-5-yl hypochlorite?
2H-benzotriazol-5-yl hypochlorite has a molecular weight of 169.57 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl hypochlorite is sourced from PubChem (CID 141130310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).