[2-butyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)hexyl]phosphonic acid

C18H27FN3O4P — CID 70423350

IUPAC[2-butyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)hexyl]phosphonic acid
SMILESCCCCC(CCCC)(n1cncn1)C(O)(c1ccc(F)cc1)P(=O)(O)O
InChIInChI=1S/C18H27FN3O4P/c1-3-5-11-17(12-6-4-2,22-14-20-13-21-22)18(23,27(24,25)26)15-7-9-16(19)10-8-15/h7-10,13-14,23H,3-6,11-12H2,1-2H3,(H2,24,25,26)
InChIKeyLCLLPKHPMFNMIX-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.52
Rot. Bonds10

About [2-butyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)hexyl]phosphonic acid

[2-butyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)hexyl]phosphonic acid (PubChem CID 70423350) has the molecular formula C18H27FN3O4P and a molecular weight of 399.40 g/mol. Its IUPAC name is [2-butyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)hexyl]phosphonic acid.

Molecular Properties

Compound Name[2-butyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)hexyl]phosphonic acid
PubChem CID70423350
Molecular FormulaC18H27FN3O4P
Molecular Weight399.40 g/mol
Exact Mass399.17
IUPAC Name[2-butyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)hexyl]phosphonic acid
SMILESCCCCC(CCCC)(n1cncn1)C(O)(c1ccc(F)cc1)P(=O)(O)O
InChIInChI=1S/C18H27FN3O4P/c1-3-5-11-17(12-6-4-2,22-14-20-13-21-22)18(23,27(24,25)26)15-7-9-16(19)10-8-15/h7-10,13-14,23H,3-6,11-12H2,1-2H3,(H2,24,25,26)
InChIKeyLCLLPKHPMFNMIX-UHFFFAOYSA-N
XLogP3.52
TPSA108.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-butyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)hexyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-ethyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)butyl]phosphonic acid
CID 70423511
(2S)-2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-trimethylsilylpropan-2-ol
CID 66676543
2,2-diethyl-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanoic acid
CID 67816989
ethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 23324896
2-(4-fluorophenyl)-1-imidazol-1-yl-3-methyl-3-(1,2,4-triazol-1-yl)butan-2-ol
CID 15593724
3-(4-fluorophenyl)-2-methyl-4-silyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;oxalic acid
CID 173350686
(1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
CID 7100274
2-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)-1-trimethylsilylbutan-2-ol
CID 10804679
1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 12763631
2-phenyl-1-(1,2,4-triazol-1-yl)hexan-2-ol
CID 13236903
2-(4-chlorophenyl)-1-(4-fluorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)ethanone
CID 21332008
(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol
CID 3007709

Frequently Asked Questions

What is the IUPAC name of [2-butyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)hexyl]phosphonic acid?
The IUPAC name of [2-butyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)hexyl]phosphonic acid (CID 70423350) is [2-butyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)hexyl]phosphonic acid.
What is the SMILES notation for [2-butyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)hexyl]phosphonic acid?
The canonical SMILES for [2-butyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)hexyl]phosphonic acid is CCCCC(CCCC)(n1cncn1)C(O)(c1ccc(F)cc1)P(=O)(O)O.
What is the InChIKey of [2-butyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)hexyl]phosphonic acid?
The InChIKey is LCLLPKHPMFNMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN3O4P/c1-3-5-11-17(12-6-4-2,22-14-20-13-21-22)18(23,27(24,25)26)15-7-9-16(19)10-8-15/h7-10,13-14,23H,3-6,11-12H2,1-2H3,(H2,24,25,26).
What are the key properties of [2-butyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)hexyl]phosphonic acid?
[2-butyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)hexyl]phosphonic acid has a molecular weight of 399.40 g/mol, XLogP of 3.52, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)hexyl]phosphonic acid is sourced from PubChem (CID 70423350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).