[5-[(4-fluorophenyl)methyl]-1-hexyltriazol-4-yl]methanol

C16H22FN3O — CID 82206016

IUPAC[5-[(4-fluorophenyl)methyl]-1-hexyltriazol-4-yl]methanol
SMILESCCCCCCn1nnc(CO)c1Cc1ccc(F)cc1
InChIInChI=1S/C16H22FN3O/c1-2-3-4-5-10-20-16(15(12-21)18-19-20)11-13-6-8-14(17)9-7-13/h6-9,21H,2-5,10-12H2,1H3
InChIKeyAQCLUTPQSMTUEE-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.08
Rot. Bonds8

About [5-[(4-fluorophenyl)methyl]-1-hexyltriazol-4-yl]methanol

[5-[(4-fluorophenyl)methyl]-1-hexyltriazol-4-yl]methanol (PubChem CID 82206016) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is [5-[(4-fluorophenyl)methyl]-1-hexyltriazol-4-yl]methanol.

Molecular Properties

Compound Name[5-[(4-fluorophenyl)methyl]-1-hexyltriazol-4-yl]methanol
PubChem CID82206016
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name[5-[(4-fluorophenyl)methyl]-1-hexyltriazol-4-yl]methanol
SMILESCCCCCCn1nnc(CO)c1Cc1ccc(F)cc1
InChIInChI=1S/C16H22FN3O/c1-2-3-4-5-10-20-16(15(12-21)18-19-20)11-13-6-8-14(17)9-7-13/h6-9,21H,2-5,10-12H2,1H3
InChIKeyAQCLUTPQSMTUEE-UHFFFAOYSA-N
XLogP3.08
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.08
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-(1-Octyltriazol-4-yl)-2-phenyl-ethanol
CID 56673743
[3-Benzyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol
CID 138980862
2-[4-(hydroxymethyl)-5-(2-phenylethyl)triazol-1-yl]-N-methylacetamide
CID 56766402
[5-(4-Fluorophenyl)-3-propan-2-yltriazol-4-yl]methanol
CID 19914682
[5-(4-Fluoro-phenyl)-3-trimethylsilanylmethyl-3H-[1,2,3]triazol-4-yl]-methanol
CID 67496703
(4-(2-Fluorophenyl)-1-methyl-1H-1,2,3-triazol-5-yl)methanol
CID 67498210
[5-(4-Fluoro-phenyl)-3-methyl-3H-[1,2,3]triazol-4-yl]-methanol
CID 67498408
[1-(3,5-bis-trifluoromethyl-benzyl)-5-phenyl-1H-[1,2,3]triazol-4-yl]-methanol
CID 86601208
[5-(3,4-Difluorophenyl)-3-methyltriazol-4-yl]methanol
CID 90021444
(4-Fluorophenyl)(1-methyl-1H-1,2,3-triazol-4-yl)methanol
CID 124180140
[3-(1-Cyclohexylpyrrolidin-3-yl)-5-(4-fluorophenyl)triazol-4-yl]methanol
CID 126732906
[5-(2-Fluorophenyl)-3-[1-(oxan-4-yl)pyrrolidin-3-yl]triazol-4-yl]methanol
CID 126733436

Frequently Asked Questions

What is the IUPAC name of [5-[(4-fluorophenyl)methyl]-1-hexyltriazol-4-yl]methanol?
The IUPAC name of [5-[(4-fluorophenyl)methyl]-1-hexyltriazol-4-yl]methanol (CID 82206016) is [5-[(4-fluorophenyl)methyl]-1-hexyltriazol-4-yl]methanol.
What is the SMILES notation for [5-[(4-fluorophenyl)methyl]-1-hexyltriazol-4-yl]methanol?
The canonical SMILES for [5-[(4-fluorophenyl)methyl]-1-hexyltriazol-4-yl]methanol is CCCCCCn1nnc(CO)c1Cc1ccc(F)cc1.
What is the InChIKey of [5-[(4-fluorophenyl)methyl]-1-hexyltriazol-4-yl]methanol?
The InChIKey is AQCLUTPQSMTUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-2-3-4-5-10-20-16(15(12-21)18-19-20)11-13-6-8-14(17)9-7-13/h6-9,21H,2-5,10-12H2,1H3.
What are the key properties of [5-[(4-fluorophenyl)methyl]-1-hexyltriazol-4-yl]methanol?
[5-[(4-fluorophenyl)methyl]-1-hexyltriazol-4-yl]methanol has a molecular weight of 291.37 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-fluorophenyl)methyl]-1-hexyltriazol-4-yl]methanol is sourced from PubChem (CID 82206016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).