3-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine

C20H22ClN5S — CID 1133335

IUPAC3-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
SMILESClc1cccc(-n2c(SCCN3CCCCC3)nnc2-c2cccnc2)c1
InChIInChI=1S/C20H22ClN5S/c21-17-7-4-8-18(14-17)26-19(16-6-5-9-22-15-16)23-24-20(26)27-13-12-25-10-2-1-3-11-25/h4-9,14-15H,1-3,10-13H2
InChIKeyMFFUPPPADIMGRU-UHFFFAOYSA-N
MW399.95 g/mol
LogP4.56
Rot. Bonds6

About 3-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine

3-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 1133335) has the molecular formula C20H22ClN5S and a molecular weight of 399.95 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID1133335
Molecular FormulaC20H22ClN5S
Molecular Weight399.95 g/mol
Exact Mass399.13
IUPAC Name3-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
SMILESClc1cccc(-n2c(SCCN3CCCCC3)nnc2-c2cccnc2)c1
InChIInChI=1S/C20H22ClN5S/c21-17-7-4-8-18(14-17)26-19(16-6-5-9-22-15-16)23-24-20(26)27-13-12-25-10-2-1-3-11-25/h4-9,14-15H,1-3,10-13H2
InChIKeyMFFUPPPADIMGRU-UHFFFAOYSA-N
XLogP4.56
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.95
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 1374593
3-[4-(4-methylphenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 1151000
3-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 864779
2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 1200287
2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
CID 3168089
4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide
CID 4211740
4-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-N-phenylbutanamide
CID 4226942
4-[2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
CID 1151001
N-[2-(3-chlorophenyl)ethyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 39731190
3-[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 1156631
2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 42771930
3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 35790440

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine (CID 1133335) is 3-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine is Clc1cccc(-n2c(SCCN3CCCCC3)nnc2-c2cccnc2)c1.
What is the InChIKey of 3-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is MFFUPPPADIMGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5S/c21-17-7-4-8-18(14-17)26-19(16-6-5-9-22-15-16)23-24-20(26)27-13-12-25-10-2-1-3-11-25/h4-9,14-15H,1-3,10-13H2.
What are the key properties of 3-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
3-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 399.95 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 1133335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).