(1S)-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol

C11H12FN3OS — CID 78951916

IUPAC(1S)-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol
SMILESC[C@H](O)c1c(F)cccc1Sc1nncn1C
InChIInChI=1S/C11H12FN3OS/c1-7(16)10-8(12)4-3-5-9(10)17-11-14-13-6-15(11)2/h3-7,16H,1-2H3/t7-/m0/s1
InChIKeyIXLALPNFGRNCFZ-ZETCQYMHSA-N
MW253.30 g/mol
LogP2.16
Rot. Bonds3

About (1S)-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol

(1S)-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol (PubChem CID 78951916) has the molecular formula C11H12FN3OS and a molecular weight of 253.30 g/mol. Its IUPAC name is (1S)-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol
PubChem CID78951916
Molecular FormulaC11H12FN3OS
Molecular Weight253.30 g/mol
Exact Mass253.07
IUPAC Name(1S)-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol
SMILESC[C@H](O)c1c(F)cccc1Sc1nncn1C
InChIInChI=1S/C11H12FN3OS/c1-7(16)10-8(12)4-3-5-9(10)17-11-14-13-6-15(11)2/h3-7,16H,1-2H3/t7-/m0/s1
InChIKeyIXLALPNFGRNCFZ-ZETCQYMHSA-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 (1S)-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol?
The IUPAC name of (1S)-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol (CID 78951916) is (1S)-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol?
The canonical SMILES for (1S)-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol is C[C@H](O)c1c(F)cccc1Sc1nncn1C.
What is the InChIKey of (1S)-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol?
The InChIKey is IXLALPNFGRNCFZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12FN3OS/c1-7(16)10-8(12)4-3-5-9(10)17-11-14-13-6-15(11)2/h3-7,16H,1-2H3/t7-/m0/s1.
What are the key properties of (1S)-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol?
(1S)-1-[2-fluoro-6-[(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 (1S)-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol is sourced from PubChem (CID 78951916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).