(1S)-1-(3-fluorophenyl)-1-[1-(phenylsulfanylmethyl)triazol-4-yl]ethanol

C17H16FN3OS — CID 171348417

IUPAC(1S)-1-(3-fluorophenyl)-1-[1-(phenylsulfanylmethyl)triazol-4-yl]ethanol
SMILESC[C@](O)(c1cccc(F)c1)c1cn(CSc2ccccc2)nn1
InChIInChI=1S/C17H16FN3OS/c1-17(22,13-6-5-7-14(18)10-13)16-11-21(20-19-16)12-23-15-8-3-2-4-9-15/h2-11,22H,12H2,1H3/t17-/m0/s1
InChIKeyUTQDOLDPSPXWQJ-KRWDZBQOSA-N
MW329.40 g/mol
LogP3.42
Rot. Bonds5

About (1S)-1-(3-fluorophenyl)-1-[1-(phenylsulfanylmethyl)triazol-4-yl]ethanol

(1S)-1-(3-fluorophenyl)-1-[1-(phenylsulfanylmethyl)triazol-4-yl]ethanol (PubChem CID 171348417) has the molecular formula C17H16FN3OS and a molecular weight of 329.40 g/mol. Its IUPAC name is (1S)-1-(3-fluorophenyl)-1-[1-(phenylsulfanylmethyl)triazol-4-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(3-fluorophenyl)-1-[1-(phenylsulfanylmethyl)triazol-4-yl]ethanol
PubChem CID171348417
Molecular FormulaC17H16FN3OS
Molecular Weight329.40 g/mol
Exact Mass329.10
IUPAC Name(1S)-1-(3-fluorophenyl)-1-[1-(phenylsulfanylmethyl)triazol-4-yl]ethanol
SMILESC[C@](O)(c1cccc(F)c1)c1cn(CSc2ccccc2)nn1
InChIInChI=1S/C17H16FN3OS/c1-17(22,13-6-5-7-14(18)10-13)16-11-21(20-19-16)12-23-15-8-3-2-4-9-15/h2-11,22H,12H2,1H3/t17-/m0/s1
InChIKeyUTQDOLDPSPXWQJ-KRWDZBQOSA-N
XLogP3.42
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-fluorophenyl)-1-[1-(phenylsulfanylmethyl)triazol-4-yl]ethanol?
The IUPAC name of (1S)-1-(3-fluorophenyl)-1-[1-(phenylsulfanylmethyl)triazol-4-yl]ethanol (CID 171348417) is (1S)-1-(3-fluorophenyl)-1-[1-(phenylsulfanylmethyl)triazol-4-yl]ethanol.
What is the SMILES notation for (1S)-1-(3-fluorophenyl)-1-[1-(phenylsulfanylmethyl)triazol-4-yl]ethanol?
The canonical SMILES for (1S)-1-(3-fluorophenyl)-1-[1-(phenylsulfanylmethyl)triazol-4-yl]ethanol is C[C@](O)(c1cccc(F)c1)c1cn(CSc2ccccc2)nn1.
What is the InChIKey of (1S)-1-(3-fluorophenyl)-1-[1-(phenylsulfanylmethyl)triazol-4-yl]ethanol?
The InChIKey is UTQDOLDPSPXWQJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16FN3OS/c1-17(22,13-6-5-7-14(18)10-13)16-11-21(20-19-16)12-23-15-8-3-2-4-9-15/h2-11,22H,12H2,1H3/t17-/m0/s1.
What are the key properties of (1S)-1-(3-fluorophenyl)-1-[1-(phenylsulfanylmethyl)triazol-4-yl]ethanol?
(1S)-1-(3-fluorophenyl)-1-[1-(phenylsulfanylmethyl)triazol-4-yl]ethanol has a molecular weight of 329.40 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-fluorophenyl)-1-[1-(phenylsulfanylmethyl)triazol-4-yl]ethanol is sourced from PubChem (CID 171348417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).