2-(5-chlorobenzotriazol-2-yl)-5-(2-hydroxybutoxy)phenol

C16H16ClN3O3 — CID 70268877

IUPAC2-(5-chlorobenzotriazol-2-yl)-5-(2-hydroxybutoxy)phenol
SMILESCCC(O)COc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1
InChIInChI=1S/C16H16ClN3O3/c1-2-11(21)9-23-12-4-6-15(16(22)8-12)20-18-13-5-3-10(17)7-14(13)19-20/h3-8,11,21-22H,2,9H2,1H3
InChIKeyVOTAMAKUPDEGKG-UHFFFAOYSA-N
MW333.78 g/mol
LogP2.93
Rot. Bonds5

About 2-(5-chlorobenzotriazol-2-yl)-5-(2-hydroxybutoxy)phenol

2-(5-chlorobenzotriazol-2-yl)-5-(2-hydroxybutoxy)phenol (PubChem CID 70268877) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is 2-(5-chlorobenzotriazol-2-yl)-5-(2-hydroxybutoxy)phenol.

Molecular Properties

Compound Name2-(5-chlorobenzotriazol-2-yl)-5-(2-hydroxybutoxy)phenol
PubChem CID70268877
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name2-(5-chlorobenzotriazol-2-yl)-5-(2-hydroxybutoxy)phenol
SMILESCCC(O)COc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1
InChIInChI=1S/C16H16ClN3O3/c1-2-11(21)9-23-12-4-6-15(16(22)8-12)20-18-13-5-3-10(17)7-14(13)19-20/h3-8,11,21-22H,2,9H2,1H3
InChIKeyVOTAMAKUPDEGKG-UHFFFAOYSA-N
XLogP2.93
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorobenzotriazol-2-yl)-5-(2-hydroxybutoxy)phenol?
The IUPAC name of 2-(5-chlorobenzotriazol-2-yl)-5-(2-hydroxybutoxy)phenol (CID 70268877) is 2-(5-chlorobenzotriazol-2-yl)-5-(2-hydroxybutoxy)phenol.
What is the SMILES notation for 2-(5-chlorobenzotriazol-2-yl)-5-(2-hydroxybutoxy)phenol?
The canonical SMILES for 2-(5-chlorobenzotriazol-2-yl)-5-(2-hydroxybutoxy)phenol is CCC(O)COc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1.
What is the InChIKey of 2-(5-chlorobenzotriazol-2-yl)-5-(2-hydroxybutoxy)phenol?
The InChIKey is VOTAMAKUPDEGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-2-11(21)9-23-12-4-6-15(16(22)8-12)20-18-13-5-3-10(17)7-14(13)19-20/h3-8,11,21-22H,2,9H2,1H3.
What are the key properties of 2-(5-chlorobenzotriazol-2-yl)-5-(2-hydroxybutoxy)phenol?
2-(5-chlorobenzotriazol-2-yl)-5-(2-hydroxybutoxy)phenol has a molecular weight of 333.78 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorobenzotriazol-2-yl)-5-(2-hydroxybutoxy)phenol is sourced from PubChem (CID 70268877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).