(1S)-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol

C10H9F2N3O — CID 139083071

IUPAC(1S)-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
SMILESO[C@H](Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C10H9F2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6,10,16H,4H2/t10-/m1/s1
InChIKeyNQNSXRYFTHGTTO-SNVBAGLBSA-N
MW225.20 g/mol
LogP1.29
Rot. Bonds3

About (1S)-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol

(1S)-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol (PubChem CID 139083071) has the molecular formula C10H9F2N3O and a molecular weight of 225.20 g/mol. Its IUPAC name is (1S)-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol.

Molecular Properties

Compound Name(1S)-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
PubChem CID139083071
Molecular FormulaC10H9F2N3O
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Name(1S)-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
SMILESO[C@H](Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C10H9F2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6,10,16H,4H2/t10-/m1/s1
InChIKeyNQNSXRYFTHGTTO-SNVBAGLBSA-N
XLogP1.29
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol?
The IUPAC name of (1S)-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol (CID 139083071) is (1S)-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol.
What is the SMILES notation for (1S)-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol?
The canonical SMILES for (1S)-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol is O[C@H](Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (1S)-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol?
The InChIKey is NQNSXRYFTHGTTO-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H9F2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6,10,16H,4H2/t10-/m1/s1.
What are the key properties of (1S)-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol?
(1S)-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol has a molecular weight of 225.20 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol is sourced from PubChem (CID 139083071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).