(4Z)-2-(4-fluorophenyl)-4-hydroxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol

C14H17FN4O2 — CID 88615522

IUPAC(4Z)-2-(4-fluorophenyl)-4-hydroxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)(/C=N\O)C(O)(Cn1cncn1)c1ccc(F)cc1
InChIInChI=1S/C14H17FN4O2/c1-13(2,7-18-21)14(20,8-19-10-16-9-17-19)11-3-5-12(15)6-4-11/h3-7,9-10,20-21H,8H2,1-2H3/b18-7-
InChIKeyGJEZVRVOISOUTL-WSVATBPTSA-N
MW292.31 g/mol
LogP1.79
Rot. Bonds5

About (4Z)-2-(4-fluorophenyl)-4-hydroxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol

(4Z)-2-(4-fluorophenyl)-4-hydroxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 88615522) has the molecular formula C14H17FN4O2 and a molecular weight of 292.31 g/mol. Its IUPAC name is (4Z)-2-(4-fluorophenyl)-4-hydroxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(4Z)-2-(4-fluorophenyl)-4-hydroxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID88615522
Molecular FormulaC14H17FN4O2
Molecular Weight292.31 g/mol
Exact Mass292.13
IUPAC Name(4Z)-2-(4-fluorophenyl)-4-hydroxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)(/C=N\O)C(O)(Cn1cncn1)c1ccc(F)cc1
InChIInChI=1S/C14H17FN4O2/c1-13(2,7-18-21)14(20,8-19-10-16-9-17-19)11-3-5-12(15)6-4-11/h3-7,9-10,20-21H,8H2,1-2H3/b18-7-
InChIKeyGJEZVRVOISOUTL-WSVATBPTSA-N
XLogP1.79
TPSA83.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol
CID 3007682
(4E)-4-methoxyimino-3,3-dimethyl-2-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 172975126
2,2-diethyl-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanoic acid
CID 67816989
2-(4-fluorophenyl)-5,5-dimethyl-1-(1,2,4-triazol-1-yl)hexane-2,4-diol
CID 19886505
(2S)-2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-trimethylsilylpropan-2-ol
CID 66676543
2-(4-fluorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139613748
(1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
CID 7100274
3,3-dimethyl-2-(4-propylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 118554423
2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 118524666
1-[2-(2-fluorophenyl)-2-(4-fluorophenyl)propyl]-1,2,4-triazole
CID 123171054
1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 12763631
ethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 23324896

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-fluorophenyl)-4-hydroxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (4Z)-2-(4-fluorophenyl)-4-hydroxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 88615522) is (4Z)-2-(4-fluorophenyl)-4-hydroxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (4Z)-2-(4-fluorophenyl)-4-hydroxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (4Z)-2-(4-fluorophenyl)-4-hydroxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(C)(/C=N\O)C(O)(Cn1cncn1)c1ccc(F)cc1.
What is the InChIKey of (4Z)-2-(4-fluorophenyl)-4-hydroxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is GJEZVRVOISOUTL-WSVATBPTSA-N. The full InChI is InChI=1S/C14H17FN4O2/c1-13(2,7-18-21)14(20,8-19-10-16-9-17-19)11-3-5-12(15)6-4-11/h3-7,9-10,20-21H,8H2,1-2H3/b18-7-.
What are the key properties of (4Z)-2-(4-fluorophenyl)-4-hydroxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
(4Z)-2-(4-fluorophenyl)-4-hydroxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 292.31 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-fluorophenyl)-4-hydroxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 88615522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).