4,4,4-trichloro-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)butane-1,3-diol

C12H11Cl3FN3O2 — CID 12902589

IUPAC4,4,4-trichloro-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)butane-1,3-diol
SMILESOC(c1ccc(F)cc1)C(C(O)C(Cl)(Cl)Cl)n1cncn1
InChIInChI=1S/C12H11Cl3FN3O2/c13-12(14,15)11(21)9(19-6-17-5-18-19)10(20)7-1-3-8(16)4-2-7/h1-6,9-11,20-21H
InChIKeyRUSZOUUYOLMETM-UHFFFAOYSA-N
MW354.60 g/mol
LogP2.42
Rot. Bonds4

About 4,4,4-trichloro-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)butane-1,3-diol

4,4,4-trichloro-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)butane-1,3-diol (PubChem CID 12902589) has the molecular formula C12H11Cl3FN3O2 and a molecular weight of 354.60 g/mol. Its IUPAC name is 4,4,4-trichloro-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)butane-1,3-diol.

Molecular Properties

Compound Name4,4,4-trichloro-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)butane-1,3-diol
PubChem CID12902589
Molecular FormulaC12H11Cl3FN3O2
Molecular Weight354.60 g/mol
Exact Mass352.99
IUPAC Name4,4,4-trichloro-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)butane-1,3-diol
SMILESOC(c1ccc(F)cc1)C(C(O)C(Cl)(Cl)Cl)n1cncn1
InChIInChI=1S/C12H11Cl3FN3O2/c13-12(14,15)11(21)9(19-6-17-5-18-19)10(20)7-1-3-8(16)4-2-7/h1-6,9-11,20-21H
InChIKeyRUSZOUUYOLMETM-UHFFFAOYSA-N
XLogP2.42
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.60
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,4,4-trichloro-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)butane-1,3-diol 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

1-[1-fluoro-1,1-bis(4-fluorophenyl)propan-2-yl]-1,2,4-triazole
CID 70481120
1-[1-chloro-3-(4-fluorophenyl)-2-phenylpropyl]-1,2,4-triazole
CID 19792208
9-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol
CID 70905112
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 111109338
1-(4-fluorophenyl)-3,4,4-trimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 12941295
1-[[amino-[bis(4-fluorophenyl)methyl]silyl]methyl]-1,2,4-triazole
CID 174818079
1-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
CID 4210279
2-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)-1-trimethylsilylbutan-2-ol
CID 10804679
1-[(4-tert-butylphenyl)-(1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
CID 166717811
8-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-7-en-3-one
CID 67320097
(2S,3S)-1-(2-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 7101972
4-[1-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]benzonitrile
CID 67791640

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trichloro-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)butane-1,3-diol?
The IUPAC name of 4,4,4-trichloro-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)butane-1,3-diol (CID 12902589) is 4,4,4-trichloro-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)butane-1,3-diol.
What is the SMILES notation for 4,4,4-trichloro-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)butane-1,3-diol?
The canonical SMILES for 4,4,4-trichloro-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)butane-1,3-diol is OC(c1ccc(F)cc1)C(C(O)C(Cl)(Cl)Cl)n1cncn1.
What is the InChIKey of 4,4,4-trichloro-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)butane-1,3-diol?
The InChIKey is RUSZOUUYOLMETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3FN3O2/c13-12(14,15)11(21)9(19-6-17-5-18-19)10(20)7-1-3-8(16)4-2-7/h1-6,9-11,20-21H.
What are the key properties of 4,4,4-trichloro-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)butane-1,3-diol?
4,4,4-trichloro-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)butane-1,3-diol has a molecular weight of 354.60 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trichloro-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)butane-1,3-diol is sourced from PubChem (CID 12902589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).