benzotriazol-1-yl-(3,5-dihydroxyphenyl)methanone

C13H9N3O3 — CID 51041823

IUPACbenzotriazol-1-yl-(3,5-dihydroxyphenyl)methanone
SMILESO=C(c1cc(O)cc(O)c1)n1nnc2ccccc21
InChIInChI=1S/C13H9N3O3/c17-9-5-8(6-10(18)7-9)13(19)16-12-4-2-1-3-11(12)14-15-16/h1-7,17-18H
InChIKeyCWPOLAXGIGTUMW-UHFFFAOYSA-N
MW255.23 g/mol
LogP1.53
Rot. Bonds1

About benzotriazol-1-yl-(3,5-dihydroxyphenyl)methanone

benzotriazol-1-yl-(3,5-dihydroxyphenyl)methanone (PubChem CID 51041823) has the molecular formula C13H9N3O3 and a molecular weight of 255.23 g/mol. Its IUPAC name is benzotriazol-1-yl-(3,5-dihydroxyphenyl)methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-(3,5-dihydroxyphenyl)methanone
PubChem CID51041823
Molecular FormulaC13H9N3O3
Molecular Weight255.23 g/mol
Exact Mass255.06
IUPAC Namebenzotriazol-1-yl-(3,5-dihydroxyphenyl)methanone
SMILESO=C(c1cc(O)cc(O)c1)n1nnc2ccccc21
InChIInChI=1S/C13H9N3O3/c17-9-5-8(6-10(18)7-9)13(19)16-12-4-2-1-3-11(12)14-15-16/h1-7,17-18H
InChIKeyCWPOLAXGIGTUMW-UHFFFAOYSA-N
XLogP1.53
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-(3,5-dihydroxyphenyl)methanone?
The IUPAC name of benzotriazol-1-yl-(3,5-dihydroxyphenyl)methanone (CID 51041823) is benzotriazol-1-yl-(3,5-dihydroxyphenyl)methanone.
What is the SMILES notation for benzotriazol-1-yl-(3,5-dihydroxyphenyl)methanone?
The canonical SMILES for benzotriazol-1-yl-(3,5-dihydroxyphenyl)methanone is O=C(c1cc(O)cc(O)c1)n1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl-(3,5-dihydroxyphenyl)methanone?
The InChIKey is CWPOLAXGIGTUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3/c17-9-5-8(6-10(18)7-9)13(19)16-12-4-2-1-3-11(12)14-15-16/h1-7,17-18H.
What are the key properties of benzotriazol-1-yl-(3,5-dihydroxyphenyl)methanone?
benzotriazol-1-yl-(3,5-dihydroxyphenyl)methanone has a molecular weight of 255.23 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-(3,5-dihydroxyphenyl)methanone is sourced from PubChem (CID 51041823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).