1-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol

C13H16FN3OS — CID 110883336

IUPAC1-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
SMILESCC(C)n1cnnc1SCC(O)c1ccc(F)cc1
InChIInChI=1S/C13H16FN3OS/c1-9(2)17-8-15-16-13(17)19-7-12(18)10-3-5-11(14)6-4-10/h3-6,8-9,12,18H,7H2,1-2H3
InChIKeyDCXRGXWXEZPSCJ-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.82
Rot. Bonds5

About 1-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol

1-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol (PubChem CID 110883336) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
PubChem CID110883336
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name1-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
SMILESCC(C)n1cnnc1SCC(O)c1ccc(F)cc1
InChIInChI=1S/C13H16FN3OS/c1-9(2)17-8-15-16-13(17)19-7-12(18)10-3-5-11(14)6-4-10/h3-6,8-9,12,18H,7H2,1-2H3
InChIKeyDCXRGXWXEZPSCJ-UHFFFAOYSA-N
XLogP2.82
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The IUPAC name of 1-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol (CID 110883336) is 1-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The canonical SMILES for 1-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol is CC(C)n1cnnc1SCC(O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The InChIKey is DCXRGXWXEZPSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-9(2)17-8-15-16-13(17)19-7-12(18)10-3-5-11(14)6-4-10/h3-6,8-9,12,18H,7H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
1-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol has a molecular weight of 281.36 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol is sourced from PubChem (CID 110883336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).