2-(4-octyltriazol-1-yl)benzene-1,4-diol

C16H23N3O2 — CID 146036240

IUPAC2-(4-octyltriazol-1-yl)benzene-1,4-diol
SMILESCCCCCCCCc1cn(-c2cc(O)ccc2O)nn1
InChIInChI=1S/C16H23N3O2/c1-2-3-4-5-6-7-8-13-12-19(18-17-13)15-11-14(20)9-10-16(15)21/h9-12,20-21H,2-8H2,1H3
InChIKeyJHZOVLOQSASGEG-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.58
Rot. Bonds8

About 2-(4-octyltriazol-1-yl)benzene-1,4-diol

2-(4-octyltriazol-1-yl)benzene-1,4-diol (PubChem CID 146036240) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(4-octyltriazol-1-yl)benzene-1,4-diol.

Molecular Properties

Compound Name2-(4-octyltriazol-1-yl)benzene-1,4-diol
PubChem CID146036240
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-(4-octyltriazol-1-yl)benzene-1,4-diol
SMILESCCCCCCCCc1cn(-c2cc(O)ccc2O)nn1
InChIInChI=1S/C16H23N3O2/c1-2-3-4-5-6-7-8-13-12-19(18-17-13)15-11-14(20)9-10-16(15)21/h9-12,20-21H,2-8H2,1H3
InChIKeyJHZOVLOQSASGEG-UHFFFAOYSA-N
XLogP3.58
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-pentyltriazol-1-yl)phenol
CID 122501204
4-hexyl-1-(4-methylphenyl)triazole
CID 102278184
2-[4-(4-octyltriazol-1-yl)phenyl]ethanol
CID 72736019
3-[1-(2-hydroxy-5-methylphenyl)triazol-4-yl]propanoic acid
CID 82369441
1,4-dioctyltriazole
CID 22628762
4-heptyl-1-octyltriazole
CID 146568784
2-tridecylbenzene-1,4-diol
CID 19033717
CID 70568956
CID 70568956
sodium 2-dodecylbenzene-1,4-diol
CID 23460783
CID 70369806
CID 70369806
4-butyl-1-phenyltriazole
CID 25191665
[1-(4-hexylphenyl)triazol-4-yl]methanol
CID 70928371

Frequently Asked Questions

What is the IUPAC name of 2-(4-octyltriazol-1-yl)benzene-1,4-diol?
The IUPAC name of 2-(4-octyltriazol-1-yl)benzene-1,4-diol (CID 146036240) is 2-(4-octyltriazol-1-yl)benzene-1,4-diol.
What is the SMILES notation for 2-(4-octyltriazol-1-yl)benzene-1,4-diol?
The canonical SMILES for 2-(4-octyltriazol-1-yl)benzene-1,4-diol is CCCCCCCCc1cn(-c2cc(O)ccc2O)nn1.
What is the InChIKey of 2-(4-octyltriazol-1-yl)benzene-1,4-diol?
The InChIKey is JHZOVLOQSASGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-2-3-4-5-6-7-8-13-12-19(18-17-13)15-11-14(20)9-10-16(15)21/h9-12,20-21H,2-8H2,1H3.
What are the key properties of 2-(4-octyltriazol-1-yl)benzene-1,4-diol?
2-(4-octyltriazol-1-yl)benzene-1,4-diol has a molecular weight of 289.38 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-octyltriazol-1-yl)benzene-1,4-diol is sourced from PubChem (CID 146036240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).