1-(1-octyltriazol-4-yl)-2-phenylethanol

C18H27N3O — CID 56673743

IUPAC1-(1-octyltriazol-4-yl)-2-phenylethanol
SMILESCCCCCCCCn1cc(C(O)Cc2ccccc2)nn1
InChIInChI=1S/C18H27N3O/c1-2-3-4-5-6-10-13-21-15-17(19-20-21)18(22)14-16-11-8-7-9-12-16/h7-9,11-12,15,18,22H,2-6,10,13-14H2,1H3
InChIKeyFEYDQXFBGVLDIC-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.91
Rot. Bonds10

About 1-(1-octyltriazol-4-yl)-2-phenylethanol

1-(1-octyltriazol-4-yl)-2-phenylethanol (PubChem CID 56673743) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-(1-octyltriazol-4-yl)-2-phenylethanol.

Molecular Properties

Compound Name1-(1-octyltriazol-4-yl)-2-phenylethanol
PubChem CID56673743
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name1-(1-octyltriazol-4-yl)-2-phenylethanol
SMILESCCCCCCCCn1cc(C(O)Cc2ccccc2)nn1
InChIInChI=1S/C18H27N3O/c1-2-3-4-5-6-10-13-21-15-17(19-20-21)18(22)14-16-11-8-7-9-12-16/h7-9,11-12,15,18,22H,2-6,10,13-14H2,1H3
InChIKeyFEYDQXFBGVLDIC-UHFFFAOYSA-N
XLogP3.91
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 ≤ 53.91
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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Frequently Asked Questions

What is the IUPAC name of 1-(1-octyltriazol-4-yl)-2-phenylethanol?
The IUPAC name of 1-(1-octyltriazol-4-yl)-2-phenylethanol (CID 56673743) is 1-(1-octyltriazol-4-yl)-2-phenylethanol.
What is the SMILES notation for 1-(1-octyltriazol-4-yl)-2-phenylethanol?
The canonical SMILES for 1-(1-octyltriazol-4-yl)-2-phenylethanol is CCCCCCCCn1cc(C(O)Cc2ccccc2)nn1.
What is the InChIKey of 1-(1-octyltriazol-4-yl)-2-phenylethanol?
The InChIKey is FEYDQXFBGVLDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-2-3-4-5-6-10-13-21-15-17(19-20-21)18(22)14-16-11-8-7-9-12-16/h7-9,11-12,15,18,22H,2-6,10,13-14H2,1H3.
What are the key properties of 1-(1-octyltriazol-4-yl)-2-phenylethanol?
1-(1-octyltriazol-4-yl)-2-phenylethanol has a molecular weight of 301.43 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-octyltriazol-4-yl)-2-phenylethanol is sourced from PubChem (CID 56673743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).