4-[3-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile

C24H26ClN5O2S — CID 43038908

IUPAC4-[3-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CSc2nnc(CN3CCCCC3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H26ClN5O2S/c25-19-6-8-20(9-7-19)30-23(15-29-12-2-1-3-13-29)27-28-24(30)33-17-21(31)16-32-22-10-4-18(14-26)5-11-22/h4-11,21,31H,1-3,12-13,15-17H2
InChIKeyKBVJQXYGHWCBNJ-UHFFFAOYSA-N
MW484.03 g/mol
LogP4.31
Rot. Bonds9

About 4-[3-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile

4-[3-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile (PubChem CID 43038908) has the molecular formula C24H26ClN5O2S and a molecular weight of 484.03 g/mol. Its IUPAC name is 4-[3-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
PubChem CID43038908
Molecular FormulaC24H26ClN5O2S
Molecular Weight484.03 g/mol
Exact Mass483.15
IUPAC Name4-[3-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CSc2nnc(CN3CCCCC3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H26ClN5O2S/c25-19-6-8-20(9-7-19)30-23(15-29-12-2-1-3-13-29)27-28-24(30)33-17-21(31)16-32-22-10-4-18(14-26)5-11-22/h4-11,21,31H,1-3,12-13,15-17H2
InChIKeyKBVJQXYGHWCBNJ-UHFFFAOYSA-N
XLogP4.31
TPSA87.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.03
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[3-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile with MolForge

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Related Compounds

4-[2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propoxy]benzonitrile
CID 46544294
1-[[5-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one
CID 24580362
(2R)-1-(2-tert-butylphenoxy)-3-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 25352057
6-[[4-[4-(difluoromethoxy)phenyl]-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile
CID 25485191
1-[4-[3-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
CID 55410396
6-[[4-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile
CID 133391974
1-[[5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 99136913
4-[3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
CID 55410363
4-[2-hydroxy-3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile
CID 46690753
2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 17426961
4-[(2S)-2-hydroxy-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
CID 41471230
4-[2-hydroxy-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
CID 17448914

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile (CID 43038908) is 4-[3-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile is N#Cc1ccc(OCC(O)CSc2nnc(CN3CCCCC3)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[3-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile?
The InChIKey is KBVJQXYGHWCBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O2S/c25-19-6-8-20(9-7-19)30-23(15-29-12-2-1-3-13-29)27-28-24(30)33-17-21(31)16-32-22-10-4-18(14-26)5-11-22/h4-11,21,31H,1-3,12-13,15-17H2.
What are the key properties of 4-[3-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile?
4-[3-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile has a molecular weight of 484.03 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 43038908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).