2H-benzotriazol-4-ol;hydrate

C6H7N3O2 — CID 135761954

IUPAC2H-benzotriazol-4-ol;hydrate
SMILESO.Oc1cccc2n[nH]nc12
InChIInChI=1S/C6H5N3O.H2O/c10-5-3-1-2-4-6(5)8-9-7-4;/h1-3,10H,(H,7,8,9);1H2
InChIKeyZJSQZQMVXKZAGW-UHFFFAOYSA-N
MW153.14 g/mol
LogP-0.16
Rot. Bonds

About 2H-benzotriazol-4-ol;hydrate

2H-benzotriazol-4-ol;hydrate (PubChem CID 135761954) has the molecular formula C6H7N3O2 and a molecular weight of 153.14 g/mol. Its IUPAC name is 2H-benzotriazol-4-ol;hydrate.

Molecular Properties

Compound Name2H-benzotriazol-4-ol;hydrate
PubChem CID135761954
Molecular FormulaC6H7N3O2
Molecular Weight153.14 g/mol
Exact Mass153.05
IUPAC Name2H-benzotriazol-4-ol;hydrate
SMILESO.Oc1cccc2n[nH]nc12
InChIInChI=1S/C6H5N3O.H2O/c10-5-3-1-2-4-6(5)8-9-7-4;/h1-3,10H,(H,7,8,9);1H2
InChIKeyZJSQZQMVXKZAGW-UHFFFAOYSA-N
XLogP-0.16
TPSA93.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,1,3-Benzothiadiazol-4-ol
CID 4914673
4-Hydroxybenzotriazole
CID 135399369
7-methoxy-1H-1,2,3-benzotriazole
CID 590941
5-Hydroxybenzotriazole
CID 135420616
7-methyl-2H-benzotriazol-4-ol
CID 135591014
6-methyl-2H-benzotriazol-4-ol
CID 136421217
2,1,3-Benzothiadiazol-5-ol
CID 2771886
4-Hydroxybenzofurazan
CID 135542663
2-(2H-Benzotriazol-2-yl)-1,4-benzenediol
CID 100816
2-(2H-Benzotriazole-2-yl)phenol
CID 10198220
4-Amino-benzo[1,2,5]thiadiazol-5-ol
CID 135411839
6-Nitro-1H-benzotriazol-4-ol
CID 135764881

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-4-ol;hydrate?
The IUPAC name of 2H-benzotriazol-4-ol;hydrate (CID 135761954) is 2H-benzotriazol-4-ol;hydrate.
What is the SMILES notation for 2H-benzotriazol-4-ol;hydrate?
The canonical SMILES for 2H-benzotriazol-4-ol;hydrate is O.Oc1cccc2n[nH]nc12.
What is the InChIKey of 2H-benzotriazol-4-ol;hydrate?
The InChIKey is ZJSQZQMVXKZAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O.H2O/c10-5-3-1-2-4-6(5)8-9-7-4;/h1-3,10H,(H,7,8,9);1H2.
What are the key properties of 2H-benzotriazol-4-ol;hydrate?
2H-benzotriazol-4-ol;hydrate has a molecular weight of 153.14 g/mol, XLogP of -0.16, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-4-ol;hydrate is sourced from PubChem (CID 135761954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).