1-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol

C20H27FN4O2S — CID 42896454

IUPAC1-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol
SMILESOC(CSc1nnc(N2CCCCC2)n1CC1CCCO1)c1ccc(F)cc1
InChIInChI=1S/C20H27FN4O2S/c21-16-8-6-15(7-9-16)18(26)14-28-20-23-22-19(24-10-2-1-3-11-24)25(20)13-17-5-4-12-27-17/h6-9,17-18,26H,1-5,10-14H2
InChIKeyJSQPOJUONRRAPV-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.41
Rot. Bonds7

About 1-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol

1-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol (PubChem CID 42896454) has the molecular formula C20H27FN4O2S and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol
PubChem CID42896454
Molecular FormulaC20H27FN4O2S
Molecular Weight406.53 g/mol
Exact Mass406.18
IUPAC Name1-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol
SMILESOC(CSc1nnc(N2CCCCC2)n1CC1CCCO1)c1ccc(F)cc1
InChIInChI=1S/C20H27FN4O2S/c21-16-8-6-15(7-9-16)18(26)14-28-20-23-22-19(24-10-2-1-3-11-24)25(20)13-17-5-4-12-27-17/h6-9,17-18,26H,1-5,10-14H2
InChIKeyJSQPOJUONRRAPV-UHFFFAOYSA-N
XLogP3.41
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol?
The IUPAC name of 1-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol (CID 42896454) is 1-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol?
The canonical SMILES for 1-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol is OC(CSc1nnc(N2CCCCC2)n1CC1CCCO1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol?
The InChIKey is JSQPOJUONRRAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2S/c21-16-8-6-15(7-9-16)18(26)14-28-20-23-22-19(24-10-2-1-3-11-24)25(20)13-17-5-4-12-27-17/h6-9,17-18,26H,1-5,10-14H2.
What are the key properties of 1-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol?
1-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol has a molecular weight of 406.53 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol is sourced from PubChem (CID 42896454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).