6-[[4-[4-(difluoromethoxy)phenyl]-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile

C21H20F2N6OS — CID 25485191

IUPAC6-[[4-[4-(difluoromethoxy)phenyl]-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(Sc2nnc(CN3CCCCC3)n2-c2ccc(OC(F)F)cc2)nc1
InChIInChI=1S/C21H20F2N6OS/c22-20(23)30-17-7-5-16(6-8-17)29-18(14-28-10-2-1-3-11-28)26-27-21(29)31-19-9-4-15(12-24)13-25-19/h4-9,13,20H,1-3,10-11,14H2
InChIKeyQFQZBWFOVPIIJG-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.27
Rot. Bonds7

About 6-[[4-[4-(difluoromethoxy)phenyl]-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile

6-[[4-[4-(difluoromethoxy)phenyl]-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile (PubChem CID 25485191) has the molecular formula C21H20F2N6OS and a molecular weight of 442.50 g/mol. Its IUPAC name is 6-[[4-[4-(difluoromethoxy)phenyl]-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[4-[4-(difluoromethoxy)phenyl]-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile
PubChem CID25485191
Molecular FormulaC21H20F2N6OS
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name6-[[4-[4-(difluoromethoxy)phenyl]-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(Sc2nnc(CN3CCCCC3)n2-c2ccc(OC(F)F)cc2)nc1
InChIInChI=1S/C21H20F2N6OS/c22-20(23)30-17-7-5-16(6-8-17)29-18(14-28-10-2-1-3-11-28)26-27-21(29)31-19-9-4-15(12-24)13-25-19/h4-9,13,20H,1-3,10-11,14H2
InChIKeyQFQZBWFOVPIIJG-UHFFFAOYSA-N
XLogP4.27
TPSA79.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
CID 43038908
6-[[4-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile
CID 133391974
4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 84603091
1-[[5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 99136913
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 55422219
(2S)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 40530026
2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 17426961
4-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 30064736
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16515710
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 16515610
6-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile
CID 18150125
4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2650804

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[4-(difluoromethoxy)phenyl]-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[[4-[4-(difluoromethoxy)phenyl]-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile (CID 25485191) is 6-[[4-[4-(difluoromethoxy)phenyl]-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[4-[4-(difluoromethoxy)phenyl]-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[4-[4-(difluoromethoxy)phenyl]-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile is N#Cc1ccc(Sc2nnc(CN3CCCCC3)n2-c2ccc(OC(F)F)cc2)nc1.
What is the InChIKey of 6-[[4-[4-(difluoromethoxy)phenyl]-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile?
The InChIKey is QFQZBWFOVPIIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6OS/c22-20(23)30-17-7-5-16(6-8-17)29-18(14-28-10-2-1-3-11-28)26-27-21(29)31-19-9-4-15(12-24)13-25-19/h4-9,13,20H,1-3,10-11,14H2.
What are the key properties of 6-[[4-[4-(difluoromethoxy)phenyl]-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile?
6-[[4-[4-(difluoromethoxy)phenyl]-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile has a molecular weight of 442.50 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[4-(difluoromethoxy)phenyl]-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 25485191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).