1-[5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol

C11H12FN3OS — CID 63814146

IUPAC1-[5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol
SMILESCC(O)c1cc(F)ccc1Sc1nncn1C
InChIInChI=1S/C11H12FN3OS/c1-7(16)9-5-8(12)3-4-10(9)17-11-14-13-6-15(11)2/h3-7,16H,1-2H3
InChIKeyJKLKUAAXEUKHCJ-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.16
Rot. Bonds3

About 1-[5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol

1-[5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol (PubChem CID 63814146) has the molecular formula C11H12FN3OS and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-[5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol.

Molecular Properties

Compound Name1-[5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol
PubChem CID63814146
Molecular FormulaC11H12FN3OS
Molecular Weight253.30 g/mol
Exact Mass253.07
IUPAC Name1-[5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol
SMILESCC(O)c1cc(F)ccc1Sc1nncn1C
InChIInChI=1S/C11H12FN3OS/c1-7(16)9-5-8(12)3-4-10(9)17-11-14-13-6-15(11)2/h3-7,16H,1-2H3
InChIKeyJKLKUAAXEUKHCJ-UHFFFAOYSA-N
XLogP2.16
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol?
The IUPAC name of 1-[5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol (CID 63814146) is 1-[5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol.
What is the SMILES notation for 1-[5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol?
The canonical SMILES for 1-[5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol is CC(O)c1cc(F)ccc1Sc1nncn1C.
What is the InChIKey of 1-[5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol?
The InChIKey is JKLKUAAXEUKHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3OS/c1-7(16)9-5-8(12)3-4-10(9)17-11-14-13-6-15(11)2/h3-7,16H,1-2H3.
What are the key properties of 1-[5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol?
1-[5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol has a molecular weight of 253.30 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol is sourced from PubChem (CID 63814146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).