1-[2-[2-[(4-bromo-3-ethyl-1,2-thiazol-5-yl)methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanol

C16H16BrFN4OS — CID 166559781

IUPAC1-[2-[2-[(4-bromo-3-ethyl-1,2-thiazol-5-yl)methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanol
SMILESCCc1nsc(Cn2ncnc2-c2ccc(F)cc2C(C)O)c1Br
InChIInChI=1S/C16H16BrFN4OS/c1-3-13-15(17)14(24-21-13)7-22-16(19-8-20-22)11-5-4-10(18)6-12(11)9(2)23/h4-6,8-9,23H,3,7H2,1-2H3
InChIKeyGFQHLZHPUQCWQK-UHFFFAOYSA-N
MW411.30 g/mol
LogP3.97
Rot. Bonds5

About 1-[2-[2-[(4-bromo-3-ethyl-1,2-thiazol-5-yl)methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanol

1-[2-[2-[(4-bromo-3-ethyl-1,2-thiazol-5-yl)methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanol (PubChem CID 166559781) has the molecular formula C16H16BrFN4OS and a molecular weight of 411.30 g/mol. Its IUPAC name is 1-[2-[2-[(4-bromo-3-ethyl-1,2-thiazol-5-yl)methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanol.

Molecular Properties

Compound Name1-[2-[2-[(4-bromo-3-ethyl-1,2-thiazol-5-yl)methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanol
PubChem CID166559781
Molecular FormulaC16H16BrFN4OS
Molecular Weight411.30 g/mol
Exact Mass410.02
IUPAC Name1-[2-[2-[(4-bromo-3-ethyl-1,2-thiazol-5-yl)methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanol
SMILESCCc1nsc(Cn2ncnc2-c2ccc(F)cc2C(C)O)c1Br
InChIInChI=1S/C16H16BrFN4OS/c1-3-13-15(17)14(24-21-13)7-22-16(19-8-20-22)11-5-4-10(18)6-12(11)9(2)23/h4-6,8-9,23H,3,7H2,1-2H3
InChIKeyGFQHLZHPUQCWQK-UHFFFAOYSA-N
XLogP3.97
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[2-[(4-bromo-3-ethyl-1,2-thiazol-5-yl)methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanol with MolForge

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Related Compounds

(1R)-1-[2-[5-[(5-ethyl-1,2-thiazol-3-yl)methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethanol
CID 166559916
1-[2-[3-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-4-pyridinyl]-5-fluorophenyl]ethanol
CID 164719158
5-[[5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,2,4-triazol-1-yl]methyl]-3-ethyl-1,2-oxazole
CID 166559811
1-(2-bromo-5-fluorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
CID 115813911
(1R)-1-[2-(4-bromopyrazol-1-yl)-5-fluorophenyl]ethanol
CID 63372226
1-(2-amino-5-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 82685783
1-[1-[(2-bromo-5-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]ethanol
CID 82698544
(1S)-1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]ethanol
CID 78941337
(2-bromo-5-fluorophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine
CID 112744592
1-[2-[4-[(1-ethyltriazol-4-yl)methyl]-1,2-thiazol-3-yl]-5-fluorophenyl]ethanol
CID 164718740
(1S)-1-(5-fluoro-2-methylsulfanylphenyl)ethanol
CID 78951625
5-[[3-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,2-thiazol-4-yl]methyl]-1-methylpyrazole-3-carbonitrile
CID 164718976

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(4-bromo-3-ethyl-1,2-thiazol-5-yl)methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanol?
The IUPAC name of 1-[2-[2-[(4-bromo-3-ethyl-1,2-thiazol-5-yl)methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanol (CID 166559781) is 1-[2-[2-[(4-bromo-3-ethyl-1,2-thiazol-5-yl)methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanol.
What is the SMILES notation for 1-[2-[2-[(4-bromo-3-ethyl-1,2-thiazol-5-yl)methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanol?
The canonical SMILES for 1-[2-[2-[(4-bromo-3-ethyl-1,2-thiazol-5-yl)methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanol is CCc1nsc(Cn2ncnc2-c2ccc(F)cc2C(C)O)c1Br.
What is the InChIKey of 1-[2-[2-[(4-bromo-3-ethyl-1,2-thiazol-5-yl)methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanol?
The InChIKey is GFQHLZHPUQCWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN4OS/c1-3-13-15(17)14(24-21-13)7-22-16(19-8-20-22)11-5-4-10(18)6-12(11)9(2)23/h4-6,8-9,23H,3,7H2,1-2H3.
What are the key properties of 1-[2-[2-[(4-bromo-3-ethyl-1,2-thiazol-5-yl)methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanol?
1-[2-[2-[(4-bromo-3-ethyl-1,2-thiazol-5-yl)methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanol has a molecular weight of 411.30 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(4-bromo-3-ethyl-1,2-thiazol-5-yl)methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanol is sourced from PubChem (CID 166559781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).