1-(2,4-difluorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol

C21H22F2N4OS — CID 78847577

IUPAC1-(2,4-difluorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
SMILESOC(CSc1nnc(N2CCCCC2)n1-c1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C21H22F2N4OS/c22-15-9-10-17(18(23)13-15)19(28)14-29-21-25-24-20(26-11-5-2-6-12-26)27(21)16-7-3-1-4-8-16/h1,3-4,7-10,13,19,28H,2,5-6,11-12,14H2
InChIKeyBTSJXPRMTOQNNW-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.36
Rot. Bonds6

About 1-(2,4-difluorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol

1-(2,4-difluorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol (PubChem CID 78847577) has the molecular formula C21H22F2N4OS and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
PubChem CID78847577
Molecular FormulaC21H22F2N4OS
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name1-(2,4-difluorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
SMILESOC(CSc1nnc(N2CCCCC2)n1-c1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C21H22F2N4OS/c22-15-9-10-17(18(23)13-15)19(28)14-29-21-25-24-20(26-11-5-2-6-12-26)27(21)16-7-3-1-4-8-16/h1,3-4,7-10,13,19,28H,2,5-6,11-12,14H2
InChIKeyBTSJXPRMTOQNNW-UHFFFAOYSA-N
XLogP4.36
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(2,4-difluorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol with MolForge

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Related Compounds

1-(3-bromophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 112814976
(1S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 41471351
N-(2,5-difluorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24500115
N-methyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 51210182
1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine
CID 17415228
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 42887424
(3R)-3-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 27778936
N-tert-butyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17445320
1-(2,4-difluorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110897566
3-methyl-5-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
CID 17487735
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 17457233
1-[5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine
CID 78814475

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The IUPAC name of 1-(2,4-difluorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol (CID 78847577) is 1-(2,4-difluorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol.
What is the SMILES notation for 1-(2,4-difluorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The canonical SMILES for 1-(2,4-difluorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol is OC(CSc1nnc(N2CCCCC2)n1-c1ccccc1)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The InChIKey is BTSJXPRMTOQNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4OS/c22-15-9-10-17(18(23)13-15)19(28)14-29-21-25-24-20(26-11-5-2-6-12-26)27(21)16-7-3-1-4-8-16/h1,3-4,7-10,13,19,28H,2,5-6,11-12,14H2.
What are the key properties of 1-(2,4-difluorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
1-(2,4-difluorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol has a molecular weight of 416.50 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol is sourced from PubChem (CID 78847577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).