4,5,6,7-tetrahydro-2H-benzotriazol-4-ol

C6H9N3O — CID 84716204

IUPAC4,5,6,7-tetrahydro-2H-benzotriazol-4-ol
SMILESOC1CCCc2n[nH]nc21
InChIInChI=1S/C6H9N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h5,10H,1-3H2,(H,7,8,9)
InChIKeyDIJQRHCWCBWKQA-UHFFFAOYSA-N
MW139.16 g/mol
LogP0.17
Rot. Bonds

About 4,5,6,7-tetrahydro-2H-benzotriazol-4-ol

4,5,6,7-tetrahydro-2H-benzotriazol-4-ol (PubChem CID 84716204) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-2H-benzotriazol-4-ol.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-2H-benzotriazol-4-ol
PubChem CID84716204
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name4,5,6,7-tetrahydro-2H-benzotriazol-4-ol
SMILESOC1CCCc2n[nH]nc21
InChIInChI=1S/C6H9N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h5,10H,1-3H2,(H,7,8,9)
InChIKeyDIJQRHCWCBWKQA-UHFFFAOYSA-N
XLogP0.17
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-2H-benzotriazol-4-ol?
The IUPAC name of 4,5,6,7-tetrahydro-2H-benzotriazol-4-ol (CID 84716204) is 4,5,6,7-tetrahydro-2H-benzotriazol-4-ol.
What is the SMILES notation for 4,5,6,7-tetrahydro-2H-benzotriazol-4-ol?
The canonical SMILES for 4,5,6,7-tetrahydro-2H-benzotriazol-4-ol is OC1CCCc2n[nH]nc21.
What is the InChIKey of 4,5,6,7-tetrahydro-2H-benzotriazol-4-ol?
The InChIKey is DIJQRHCWCBWKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h5,10H,1-3H2,(H,7,8,9).
What are the key properties of 4,5,6,7-tetrahydro-2H-benzotriazol-4-ol?
4,5,6,7-tetrahydro-2H-benzotriazol-4-ol has a molecular weight of 139.16 g/mol, XLogP of 0.17, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-2H-benzotriazol-4-ol is sourced from PubChem (CID 84716204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).