2H-benzotriazole;1-hydroxyazepine

C12H12N4O — CID 159562697

IUPAC2H-benzotriazole;1-hydroxyazepine
SMILESON1C=CC=CC=C1.c1ccc2n[nH]nc2c1
InChIInChI=1S/C6H5N3.C6H7NO/c1-2-4-6-5(3-1)7-9-8-6;8-7-5-3-1-2-4-6-7/h1-4H,(H,7,8,9);1-6,8H
InChIKeyMGUYBGPLWRTGKN-UHFFFAOYSA-N
MW228.26 g/mol
LogP2.23
Rot. Bonds

About 2H-benzotriazole;1-hydroxyazepine

2H-benzotriazole;1-hydroxyazepine (PubChem CID 159562697) has the molecular formula C12H12N4O and a molecular weight of 228.26 g/mol. Its IUPAC name is 2H-benzotriazole;1-hydroxyazepine.

Molecular Properties

Compound Name2H-benzotriazole;1-hydroxyazepine
PubChem CID159562697
Molecular FormulaC12H12N4O
Molecular Weight228.26 g/mol
Exact Mass228.10
IUPAC Name2H-benzotriazole;1-hydroxyazepine
SMILESON1C=CC=CC=C1.c1ccc2n[nH]nc2c1
InChIInChI=1S/C6H5N3.C6H7NO/c1-2-4-6-5(3-1)7-9-8-6;8-7-5-3-1-2-4-6-7/h1-4H,(H,7,8,9);1-6,8H
InChIKeyMGUYBGPLWRTGKN-UHFFFAOYSA-N
XLogP2.23
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazole;1-hydroxyazepine?
The IUPAC name of 2H-benzotriazole;1-hydroxyazepine (CID 159562697) is 2H-benzotriazole;1-hydroxyazepine.
What is the SMILES notation for 2H-benzotriazole;1-hydroxyazepine?
The canonical SMILES for 2H-benzotriazole;1-hydroxyazepine is ON1C=CC=CC=C1.c1ccc2n[nH]nc2c1.
What is the InChIKey of 2H-benzotriazole;1-hydroxyazepine?
The InChIKey is MGUYBGPLWRTGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3.C6H7NO/c1-2-4-6-5(3-1)7-9-8-6;8-7-5-3-1-2-4-6-7/h1-4H,(H,7,8,9);1-6,8H.
What are the key properties of 2H-benzotriazole;1-hydroxyazepine?
2H-benzotriazole;1-hydroxyazepine has a molecular weight of 228.26 g/mol, XLogP of 2.23, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazole;1-hydroxyazepine is sourced from PubChem (CID 159562697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).