[5-(4-fluorophenyl)-1-heptyltriazol-4-yl]methanol

C16H22FN3O — CID 82208048

IUPAC[5-(4-fluorophenyl)-1-heptyltriazol-4-yl]methanol
SMILESCCCCCCCn1nnc(CO)c1-c1ccc(F)cc1
InChIInChI=1S/C16H22FN3O/c1-2-3-4-5-6-11-20-16(15(12-21)18-19-20)13-7-9-14(17)10-8-13/h7-10,21H,2-6,11-12H2,1H3
InChIKeyGBRXLZCKPLTULR-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.55
Rot. Bonds8

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

[5-(4-fluorophenyl)-1-heptyltriazol-4-yl]methanol (PubChem CID 82208048) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-1-heptyltriazol-4-yl]methanol.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-1-heptyltriazol-4-yl]methanol
PubChem CID82208048
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name[5-(4-fluorophenyl)-1-heptyltriazol-4-yl]methanol
SMILESCCCCCCCn1nnc(CO)c1-c1ccc(F)cc1
InChIInChI=1S/C16H22FN3O/c1-2-3-4-5-6-11-20-16(15(12-21)18-19-20)13-7-9-14(17)10-8-13/h7-10,21H,2-6,11-12H2,1H3
InChIKeyGBRXLZCKPLTULR-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
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

[5-(4-methylphenyl)-1-pentyltriazol-4-yl]methanol
CID 82205678
[5-(4-tert-butylphenyl)-1-pentyltriazol-4-yl]methanol
CID 82205705
[5-(3,4-dimethylphenyl)-1-heptyltriazol-4-yl]methanol
CID 82208060
[5-[(E)-2-(4-fluorophenyl)ethenyl]-1-hexyltriazol-4-yl]methanol
CID 82206066
[1-heptyl-5-(3-methylphenyl)triazol-4-yl]methanol
CID 82208036
(1-hexyl-5-pyridin-3-yltriazol-4-yl)methanol
CID 82206041
[5-[(4-fluorophenyl)methyl]-1-pentyltriazol-4-yl]methanol
CID 82205720
5-(4-fluorophenyl)-1-pentyltriazole-4-carbaldehyde
CID 82205689
[1-butyl-5-(3,4-dichlorophenyl)triazol-4-yl]methanol
CID 82205346
[1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanol
CID 82208051
[1-hexyl-5-(4-methylphenyl)triazol-4-yl]methanamine
CID 82206097
(1-octyl-5-phenyltriazol-4-yl)methanamine
CID 126566340

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-1-heptyltriazol-4-yl]methanol?
The IUPAC name of [5-(4-fluorophenyl)-1-heptyltriazol-4-yl]methanol (CID 82208048) is [5-(4-fluorophenyl)-1-heptyltriazol-4-yl]methanol.
What is the SMILES notation for [5-(4-fluorophenyl)-1-heptyltriazol-4-yl]methanol?
The canonical SMILES for [5-(4-fluorophenyl)-1-heptyltriazol-4-yl]methanol is CCCCCCCn1nnc(CO)c1-c1ccc(F)cc1.
What is the InChIKey of [5-(4-fluorophenyl)-1-heptyltriazol-4-yl]methanol?
The InChIKey is GBRXLZCKPLTULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-2-3-4-5-6-11-20-16(15(12-21)18-19-20)13-7-9-14(17)10-8-13/h7-10,21H,2-6,11-12H2,1H3.
What are the key properties of [5-(4-fluorophenyl)-1-heptyltriazol-4-yl]methanol?
[5-(4-fluorophenyl)-1-heptyltriazol-4-yl]methanol has a molecular weight of 291.37 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-1-heptyltriazol-4-yl]methanol is sourced from PubChem (CID 82208048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).