benzotriazol-1-yl(9H-xanthen-9-yl)methanone

C20H13N3O2 — CID 4166721

IUPACbenzotriazol-1-yl(9H-xanthen-9-yl)methanone
SMILESO=C(C1c2ccccc2Oc2ccccc21)n1nnc2ccccc21
InChIInChI=1S/C20H13N3O2/c24-20(23-16-10-4-3-9-15(16)21-22-23)19-13-7-1-5-11-17(13)25-18-12-6-2-8-14(18)19/h1-12,19H
InChIKeyNIJQSFBJGJDUML-UHFFFAOYSA-N
MW327.34 g/mol
LogP4.01
Rot. Bonds1

About benzotriazol-1-yl(9H-xanthen-9-yl)methanone

benzotriazol-1-yl(9H-xanthen-9-yl)methanone (PubChem CID 4166721) has the molecular formula C20H13N3O2 and a molecular weight of 327.34 g/mol. Its IUPAC name is benzotriazol-1-yl(9H-xanthen-9-yl)methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl(9H-xanthen-9-yl)methanone
PubChem CID4166721
Molecular FormulaC20H13N3O2
Molecular Weight327.34 g/mol
Exact Mass327.10
IUPAC Namebenzotriazol-1-yl(9H-xanthen-9-yl)methanone
SMILESO=C(C1c2ccccc2Oc2ccccc21)n1nnc2ccccc21
InChIInChI=1S/C20H13N3O2/c24-20(23-16-10-4-3-9-15(16)21-22-23)19-13-7-1-5-11-17(13)25-18-12-6-2-8-14(18)19/h1-12,19H
InChIKeyNIJQSFBJGJDUML-UHFFFAOYSA-N
XLogP4.01
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl(9H-xanthen-9-yl)methanone?
The IUPAC name of benzotriazol-1-yl(9H-xanthen-9-yl)methanone (CID 4166721) is benzotriazol-1-yl(9H-xanthen-9-yl)methanone.
What is the SMILES notation for benzotriazol-1-yl(9H-xanthen-9-yl)methanone?
The canonical SMILES for benzotriazol-1-yl(9H-xanthen-9-yl)methanone is O=C(C1c2ccccc2Oc2ccccc21)n1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl(9H-xanthen-9-yl)methanone?
The InChIKey is NIJQSFBJGJDUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O2/c24-20(23-16-10-4-3-9-15(16)21-22-23)19-13-7-1-5-11-17(13)25-18-12-6-2-8-14(18)19/h1-12,19H.
What are the key properties of benzotriazol-1-yl(9H-xanthen-9-yl)methanone?
benzotriazol-1-yl(9H-xanthen-9-yl)methanone has a molecular weight of 327.34 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl(9H-xanthen-9-yl)methanone is sourced from PubChem (CID 4166721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).