3-(4-fluorophenyl)-2-methyl-4-silyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;oxalic acid

C16H22FN3O5Si — CID 173350686

IUPAC3-(4-fluorophenyl)-2-methyl-4-silyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;oxalic acid
SMILESCC([SiH3])C(O)(c1ccc(F)cc1)C(C)(C)n1cncn1.O=C(O)C(=O)O
InChIInChI=1S/C14H20FN3OSi.C2H2O4/c1-10(20)14(19,11-4-6-12(15)7-5-11)13(2,3)18-9-16-8-17-18;3-1(4)2(5)6/h4-10,19H,1-3,20H3;(H,3,4)(H,5,6)
InChIKeyCMLKZIZMCPRHNT-UHFFFAOYSA-N
MW383.45 g/mol
LogP0.37
Rot. Bonds4

About 3-(4-fluorophenyl)-2-methyl-4-silyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;oxalic acid

3-(4-fluorophenyl)-2-methyl-4-silyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;oxalic acid (PubChem CID 173350686) has the molecular formula C16H22FN3O5Si and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-methyl-4-silyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;oxalic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-methyl-4-silyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;oxalic acid
PubChem CID173350686
Molecular FormulaC16H22FN3O5Si
Molecular Weight383.45 g/mol
Exact Mass383.13
IUPAC Name3-(4-fluorophenyl)-2-methyl-4-silyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;oxalic acid
SMILESCC([SiH3])C(O)(c1ccc(F)cc1)C(C)(C)n1cncn1.O=C(O)C(=O)O
InChIInChI=1S/C14H20FN3OSi.C2H2O4/c1-10(20)14(19,11-4-6-12(15)7-5-11)13(2,3)18-9-16-8-17-18;3-1(4)2(5)6/h4-10,19H,1-3,20H3;(H,3,4)(H,5,6)
InChIKeyCMLKZIZMCPRHNT-UHFFFAOYSA-N
XLogP0.37
TPSA125.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-1-imidazol-1-yl-3-methyl-3-(1,2,4-triazol-1-yl)butan-2-ol
CID 15593724
2-(4-chlorophenyl)-1-(4-fluorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)ethanone
CID 21332008
1-[1-fluoro-1,1-bis(4-fluorophenyl)propan-2-yl]-1,2,4-triazole
CID 70481120
[2-ethyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)butyl]phosphonic acid
CID 70423511
1-[1-(4-fluorophenyl)-2,2-dimethyl-1-(4-phenoxyphenyl)propyl]-1,2,4-triazole
CID 21332026
2,2-diethyl-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanoic acid
CID 67816989
1-(2,3,3,4-tetramethylpentan-2-yl)-1,2,4-triazole
CID 170045826
[2-butyl-1-(4-fluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)hexyl]phosphonic acid
CID 70423350
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
2-methyl-1-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 3686146
2-(4-fluorophenyl)-5,5-dimethyl-1-(1,2,4-triazol-1-yl)hexane-2,4-diol
CID 19886505

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-methyl-4-silyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;oxalic acid?
The IUPAC name of 3-(4-fluorophenyl)-2-methyl-4-silyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;oxalic acid (CID 173350686) is 3-(4-fluorophenyl)-2-methyl-4-silyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;oxalic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-2-methyl-4-silyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;oxalic acid?
The canonical SMILES for 3-(4-fluorophenyl)-2-methyl-4-silyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;oxalic acid is CC([SiH3])C(O)(c1ccc(F)cc1)C(C)(C)n1cncn1.O=C(O)C(=O)O.
What is the InChIKey of 3-(4-fluorophenyl)-2-methyl-4-silyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;oxalic acid?
The InChIKey is CMLKZIZMCPRHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3OSi.C2H2O4/c1-10(20)14(19,11-4-6-12(15)7-5-11)13(2,3)18-9-16-8-17-18;3-1(4)2(5)6/h4-10,19H,1-3,20H3;(H,3,4)(H,5,6).
What are the key properties of 3-(4-fluorophenyl)-2-methyl-4-silyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;oxalic acid?
3-(4-fluorophenyl)-2-methyl-4-silyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;oxalic acid has a molecular weight of 383.45 g/mol, XLogP of 0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-methyl-4-silyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;oxalic acid is sourced from PubChem (CID 173350686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).