2H-benzotriazole;hydrate

C6H7N3O — CID 22320913

IUPAC2H-benzotriazole;hydrate
SMILESO.c1ccc2n[nH]nc2c1
InChIInChI=1S/C6H5N3.H2O/c1-2-4-6-5(3-1)7-9-8-6;/h1-4H,(H,7,8,9);1H2
InChIKeyJKSIXVZIFHKAPJ-UHFFFAOYSA-N
MW137.14 g/mol
LogP0.13
Rot. Bonds

About 2H-benzotriazole;hydrate

2H-benzotriazole;hydrate (PubChem CID 22320913) has the molecular formula C6H7N3O and a molecular weight of 137.14 g/mol. Its IUPAC name is 2H-benzotriazole;hydrate.

Molecular Properties

Compound Name2H-benzotriazole;hydrate
PubChem CID22320913
Molecular FormulaC6H7N3O
Molecular Weight137.14 g/mol
Exact Mass137.06
IUPAC Name2H-benzotriazole;hydrate
SMILESO.c1ccc2n[nH]nc2c1
InChIInChI=1S/C6H5N3.H2O/c1-2-4-6-5(3-1)7-9-8-6;/h1-4H,(H,7,8,9);1H2
InChIKeyJKSIXVZIFHKAPJ-UHFFFAOYSA-N
XLogP0.13
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazole;hydrate?
The IUPAC name of 2H-benzotriazole;hydrate (CID 22320913) is 2H-benzotriazole;hydrate.
What is the SMILES notation for 2H-benzotriazole;hydrate?
The canonical SMILES for 2H-benzotriazole;hydrate is O.c1ccc2n[nH]nc2c1.
What is the InChIKey of 2H-benzotriazole;hydrate?
The InChIKey is JKSIXVZIFHKAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3.H2O/c1-2-4-6-5(3-1)7-9-8-6;/h1-4H,(H,7,8,9);1H2.
What are the key properties of 2H-benzotriazole;hydrate?
2H-benzotriazole;hydrate has a molecular weight of 137.14 g/mol, XLogP of 0.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazole;hydrate is sourced from PubChem (CID 22320913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).