2-[4-(4-octyltriazol-1-yl)phenyl]ethanol

C18H27N3O — CID 72736019

IUPAC2-[4-(4-octyltriazol-1-yl)phenyl]ethanol
SMILESCCCCCCCCc1cn(-c2ccc(CCO)cc2)nn1
InChIInChI=1S/C18H27N3O/c1-2-3-4-5-6-7-8-17-15-21(20-19-17)18-11-9-16(10-12-18)13-14-22/h9-12,15,22H,2-8,13-14H2,1H3
InChIKeyXWUZNTNGUVNHEL-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.71
Rot. Bonds10

About 2-[4-(4-octyltriazol-1-yl)phenyl]ethanol

2-[4-(4-octyltriazol-1-yl)phenyl]ethanol (PubChem CID 72736019) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 2-[4-(4-octyltriazol-1-yl)phenyl]ethanol.

Molecular Properties

Compound Name2-[4-(4-octyltriazol-1-yl)phenyl]ethanol
PubChem CID72736019
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name2-[4-(4-octyltriazol-1-yl)phenyl]ethanol
SMILESCCCCCCCCc1cn(-c2ccc(CCO)cc2)nn1
InChIInChI=1S/C18H27N3O/c1-2-3-4-5-6-7-8-17-15-21(20-19-17)18-11-9-16(10-12-18)13-14-22/h9-12,15,22H,2-8,13-14H2,1H3
InChIKeyXWUZNTNGUVNHEL-UHFFFAOYSA-N
XLogP3.71
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-hexylphenyl)triazol-4-yl]methanol
CID 70928371
4-hexyl-1-(4-methylphenyl)triazole
CID 102278184
4-(4-pentyltriazol-1-yl)phenol
CID 122501204
1-(4-hexylphenyl)-4-(methoxymethyl)triazole
CID 121373808
[1-(4-propylphenyl)triazol-4-yl]methanol
CID 59667719
1-(4-butylphenyl)-4-(chloromethyl)triazole
CID 55066853
1-[2-[4-(4-butyltriazol-1-yl)phenyl]ethyl]piperidin-4-ol
CID 72736215
4-butyl-1-phenyltriazole
CID 25191665
1-(4-hexylphenyl)triazole-4-carboxamide
CID 121373598
2-[1-(4-butylphenyl)triazol-4-yl]acetic acid
CID 112519149
2-(1-phenyltriazol-4-yl)ethanol
CID 62400146
2,5-bis[4-(4-butyltriazol-1-yl)phenyl]-1,3,4-oxadiazole
CID 164907754

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-octyltriazol-1-yl)phenyl]ethanol?
The IUPAC name of 2-[4-(4-octyltriazol-1-yl)phenyl]ethanol (CID 72736019) is 2-[4-(4-octyltriazol-1-yl)phenyl]ethanol.
What is the SMILES notation for 2-[4-(4-octyltriazol-1-yl)phenyl]ethanol?
The canonical SMILES for 2-[4-(4-octyltriazol-1-yl)phenyl]ethanol is CCCCCCCCc1cn(-c2ccc(CCO)cc2)nn1.
What is the InChIKey of 2-[4-(4-octyltriazol-1-yl)phenyl]ethanol?
The InChIKey is XWUZNTNGUVNHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-2-3-4-5-6-7-8-17-15-21(20-19-17)18-11-9-16(10-12-18)13-14-22/h9-12,15,22H,2-8,13-14H2,1H3.
What are the key properties of 2-[4-(4-octyltriazol-1-yl)phenyl]ethanol?
2-[4-(4-octyltriazol-1-yl)phenyl]ethanol has a molecular weight of 301.43 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-octyltriazol-1-yl)phenyl]ethanol is sourced from PubChem (CID 72736019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).