2-(benzotriazol-2-yl)-5-buta-1,3-diynoxyphenol

C16H9N3O2 — CID 163624340

IUPAC2-(benzotriazol-2-yl)-5-buta-1,3-diynoxyphenol
SMILESC#CC#COc1ccc(-n2nc3ccccc3n2)c(O)c1
InChIInChI=1S/C16H9N3O2/c1-2-3-10-21-12-8-9-15(16(20)11-12)19-17-13-6-4-5-7-14(13)18-19/h1,4-9,11,20H
InChIKeyBPDJICVGPYEYQP-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.10
Rot. Bonds2

About 2-(benzotriazol-2-yl)-5-buta-1,3-diynoxyphenol

2-(benzotriazol-2-yl)-5-buta-1,3-diynoxyphenol (PubChem CID 163624340) has the molecular formula C16H9N3O2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-5-buta-1,3-diynoxyphenol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-5-buta-1,3-diynoxyphenol
PubChem CID163624340
Molecular FormulaC16H9N3O2
Molecular Weight275.27 g/mol
Exact Mass275.07
IUPAC Name2-(benzotriazol-2-yl)-5-buta-1,3-diynoxyphenol
SMILESC#CC#COc1ccc(-n2nc3ccccc3n2)c(O)c1
InChIInChI=1S/C16H9N3O2/c1-2-3-10-21-12-8-9-15(16(20)11-12)19-17-13-6-4-5-7-14(13)18-19/h1,4-9,11,20H
InChIKeyBPDJICVGPYEYQP-UHFFFAOYSA-N
XLogP2.10
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(benzotriazol-2-yl)-4-buta-1,3-diynoxyphenol
CID 135193692
2-(benzotriazol-2-yl)-5-[[4,6-bis[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-1,3,5-triazin-2-yl]oxy]phenol
CID 70287304
[4-(benzotriazol-2-yl)-3-hydroxyphenyl] formate
CID 163422814
2-(benzotriazol-2-yl)-5-(1-hydroxyethoxy)phenol
CID 23459163
CID 18720529
CID 18720529
[4-(benzotriazol-2-yl)-3-hydroxyphenyl] 4-chlorobenzoate
CID 18781765
2-(benzotriazol-2-yl)-5-sulfanylphenol
CID 23459194
2-(benzotriazol-2-yl)phenol;ethane
CID 54470609
2-(benzotriazol-2-yl)-5-[3-(4-ethenylphenoxy)-2-hydroxypropoxy]phenol
CID 20823273
2-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate
CID 23454979
2-(benzotriazol-2-yl)-5-(2-methylprop-1-enoxymethyl)phenol
CID 151025123
2-(benzotriazol-2-yl)-6-dodeca-1,3,5,7,9,11-hexaynyl-4-methylphenol
CID 20802004

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-5-buta-1,3-diynoxyphenol?
The IUPAC name of 2-(benzotriazol-2-yl)-5-buta-1,3-diynoxyphenol (CID 163624340) is 2-(benzotriazol-2-yl)-5-buta-1,3-diynoxyphenol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-5-buta-1,3-diynoxyphenol?
The canonical SMILES for 2-(benzotriazol-2-yl)-5-buta-1,3-diynoxyphenol is C#CC#COc1ccc(-n2nc3ccccc3n2)c(O)c1.
What is the InChIKey of 2-(benzotriazol-2-yl)-5-buta-1,3-diynoxyphenol?
The InChIKey is BPDJICVGPYEYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O2/c1-2-3-10-21-12-8-9-15(16(20)11-12)19-17-13-6-4-5-7-14(13)18-19/h1,4-9,11,20H.
What are the key properties of 2-(benzotriazol-2-yl)-5-buta-1,3-diynoxyphenol?
2-(benzotriazol-2-yl)-5-buta-1,3-diynoxyphenol has a molecular weight of 275.27 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-5-buta-1,3-diynoxyphenol is sourced from PubChem (CID 163624340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).