1-[1-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine

C22H23F3N4S — CID 17486175

IUPAC1-[1-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine
SMILESCC(c1nnc(SCc2cccc(F)c2F)n1-c1ccc(F)cc1)N1CCCCC1
InChIInChI=1S/C22H23F3N4S/c1-15(28-12-3-2-4-13-28)21-26-27-22(29(21)18-10-8-17(23)9-11-18)30-14-16-6-5-7-19(24)20(16)25/h5-11,15H,2-4,12-14H2,1H3
InChIKeyHUQWWRKMBACIJN-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.52
Rot. Bonds6

About 1-[1-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine

1-[1-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine (PubChem CID 17486175) has the molecular formula C22H23F3N4S and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[1-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine.

Molecular Properties

Compound Name1-[1-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine
PubChem CID17486175
Molecular FormulaC22H23F3N4S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC Name1-[1-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine
SMILESCC(c1nnc(SCc2cccc(F)c2F)n1-c1ccc(F)cc1)N1CCCCC1
InChIInChI=1S/C22H23F3N4S/c1-15(28-12-3-2-4-13-28)21-26-27-22(29(21)18-10-8-17(23)9-11-18)30-14-16-6-5-7-19(24)20(16)25/h5-11,15H,2-4,12-14H2,1H3
InChIKeyHUQWWRKMBACIJN-UHFFFAOYSA-N
XLogP5.52
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S)-1-[4-(4-fluorophenyl)-5-[(2-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]piperidine
CID 8002335
1-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 40520965
1-[(1S)-1-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine
CID 25375327
N-benzhydryl-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512029
N-(3-bromophenyl)-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512009
4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole
CID 43041850
7-chloro-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 95329239
(2S)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9457856
1-(3,4-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24593780
1-(2,4-dihydroxyphenyl)-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 47003799
N-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41083926
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40891580

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine?
The IUPAC name of 1-[1-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine (CID 17486175) is 1-[1-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine.
What is the SMILES notation for 1-[1-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine?
The canonical SMILES for 1-[1-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine is CC(c1nnc(SCc2cccc(F)c2F)n1-c1ccc(F)cc1)N1CCCCC1.
What is the InChIKey of 1-[1-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine?
The InChIKey is HUQWWRKMBACIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4S/c1-15(28-12-3-2-4-13-28)21-26-27-22(29(21)18-10-8-17(23)9-11-18)30-14-16-6-5-7-19(24)20(16)25/h5-11,15H,2-4,12-14H2,1H3.
What are the key properties of 1-[1-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine?
1-[1-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine has a molecular weight of 432.52 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine is sourced from PubChem (CID 17486175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).