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

C14H19FN3O4P — CID 70423511

IUPAC[2-ethyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)butyl]phosphonic acid
SMILESCCC(CC)(n1cncn1)C(O)(c1ccc(F)cc1)P(=O)(O)O
InChIInChI=1S/C14H19FN3O4P/c1-3-13(4-2,18-10-16-9-17-18)14(19,23(20,21)22)11-5-7-12(15)8-6-11/h5-10,19H,3-4H2,1-2H3,(H2,20,21,22)
InChIKeyLDYVTWKELAMQDV-UHFFFAOYSA-N
MW343.29 g/mol
LogP1.96
Rot. Bonds6

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

[2-ethyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)butyl]phosphonic acid (PubChem CID 70423511) has the molecular formula C14H19FN3O4P and a molecular weight of 343.29 g/mol. Its IUPAC name is [2-ethyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)butyl]phosphonic acid.

Molecular Properties

Compound Name[2-ethyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)butyl]phosphonic acid
PubChem CID70423511
Molecular FormulaC14H19FN3O4P
Molecular Weight343.29 g/mol
Exact Mass343.11
IUPAC Name[2-ethyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)butyl]phosphonic acid
SMILESCCC(CC)(n1cncn1)C(O)(c1ccc(F)cc1)P(=O)(O)O
InChIInChI=1S/C14H19FN3O4P/c1-3-13(4-2,18-10-16-9-17-18)14(19,23(20,21)22)11-5-7-12(15)8-6-11/h5-10,19H,3-4H2,1-2H3,(H2,20,21,22)
InChIKeyLDYVTWKELAMQDV-UHFFFAOYSA-N
XLogP1.96
TPSA108.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-butyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)hexyl]phosphonic acid
CID 70423350
2,2-diethyl-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanoic acid
CID 67816989
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
(2S)-2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-trimethylsilylpropan-2-ol
CID 66676543
ethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 23324896
2-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)-1-trimethylsilylbutan-2-ol
CID 10804679
(1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
CID 7100274
2-(4-chlorophenyl)-1-(4-fluorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)ethanone
CID 21332008
1,1-bis(4-fluorophenyl)ethylphosphonic acid
CID 66796812
(4Z)-2-(4-fluorophenyl)-4-hydroxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 88615522
1-[1-(4-fluorophenyl)-2,2-dimethyl-1-(4-phenoxyphenyl)propyl]-1,2,4-triazole
CID 21332026

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)butyl]phosphonic acid?
The IUPAC name of [2-ethyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)butyl]phosphonic acid (CID 70423511) is [2-ethyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)butyl]phosphonic acid.
What is the SMILES notation for [2-ethyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)butyl]phosphonic acid?
The canonical SMILES for [2-ethyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)butyl]phosphonic acid is CCC(CC)(n1cncn1)C(O)(c1ccc(F)cc1)P(=O)(O)O.
What is the InChIKey of [2-ethyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)butyl]phosphonic acid?
The InChIKey is LDYVTWKELAMQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN3O4P/c1-3-13(4-2,18-10-16-9-17-18)14(19,23(20,21)22)11-5-7-12(15)8-6-11/h5-10,19H,3-4H2,1-2H3,(H2,20,21,22).
What are the key properties of [2-ethyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)butyl]phosphonic acid?
[2-ethyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)butyl]phosphonic acid has a molecular weight of 343.29 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)butyl]phosphonic acid is sourced from PubChem (CID 70423511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).