2H-benzotriazol-4-ol;formic acid

C7H7N3O3 — CID 175461289

IUPAC2H-benzotriazol-4-ol;formic acid
SMILESO=CO.Oc1cccc2n[nH]nc12
InChIInChI=1S/C6H5N3O.CH2O2/c10-5-3-1-2-4-6(5)8-9-7-4;2-1-3/h1-3,10H,(H,7,8,9);1H,(H,2,3)
InChIKeySNJCZBJTOSNIHC-UHFFFAOYSA-N
MW181.15 g/mol
LogP0.36
Rot. Bonds

About 2H-benzotriazol-4-ol;formic acid

2H-benzotriazol-4-ol;formic acid (PubChem CID 175461289) has the molecular formula C7H7N3O3 and a molecular weight of 181.15 g/mol. Its IUPAC name is 2H-benzotriazol-4-ol;formic acid.

Molecular Properties

Compound Name2H-benzotriazol-4-ol;formic acid
PubChem CID175461289
Molecular FormulaC7H7N3O3
Molecular Weight181.15 g/mol
Exact Mass181.05
IUPAC Name2H-benzotriazol-4-ol;formic acid
SMILESO=CO.Oc1cccc2n[nH]nc12
InChIInChI=1S/C6H5N3O.CH2O2/c10-5-3-1-2-4-6(5)8-9-7-4;2-1-3/h1-3,10H,(H,7,8,9);1H,(H,2,3)
InChIKeySNJCZBJTOSNIHC-UHFFFAOYSA-N
XLogP0.36
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-4-ol;formic acid?
The IUPAC name of 2H-benzotriazol-4-ol;formic acid (CID 175461289) is 2H-benzotriazol-4-ol;formic acid.
What is the SMILES notation for 2H-benzotriazol-4-ol;formic acid?
The canonical SMILES for 2H-benzotriazol-4-ol;formic acid is O=CO.Oc1cccc2n[nH]nc12.
What is the InChIKey of 2H-benzotriazol-4-ol;formic acid?
The InChIKey is SNJCZBJTOSNIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O.CH2O2/c10-5-3-1-2-4-6(5)8-9-7-4;2-1-3/h1-3,10H,(H,7,8,9);1H,(H,2,3).
What are the key properties of 2H-benzotriazol-4-ol;formic acid?
2H-benzotriazol-4-ol;formic acid has a molecular weight of 181.15 g/mol, XLogP of 0.36, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-4-ol;formic acid is sourced from PubChem (CID 175461289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).