(2R)-2-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-methylpiperidine

C22H25ClN4S — CID 2456466

IUPAC(2R)-2-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-methylpiperidine
SMILESCN1CCCC[C@@H]1CCSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN4S/c1-26-15-6-5-9-19(26)14-16-28-22-25-24-21(17-7-3-2-4-8-17)27(22)20-12-10-18(23)11-13-20/h2-4,7-8,10-13,19H,5-6,9,14-16H2,1H3/t19-/m1/s1
InChIKeyMUYSSYKBEFBWBP-LJQANCHMSA-N
MW412.99 g/mol
LogP5.55
Rot. Bonds6

About (2R)-2-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-methylpiperidine

(2R)-2-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-methylpiperidine (PubChem CID 2456466) has the molecular formula C22H25ClN4S and a molecular weight of 412.99 g/mol. Its IUPAC name is (2R)-2-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-methylpiperidine.

Molecular Properties

Compound Name(2R)-2-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-methylpiperidine
PubChem CID2456466
Molecular FormulaC22H25ClN4S
Molecular Weight412.99 g/mol
Exact Mass412.15
IUPAC Name(2R)-2-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-methylpiperidine
SMILESCN1CCCC[C@@H]1CCSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN4S/c1-26-15-6-5-9-19(26)14-16-28-22-25-24-21(17-7-3-2-4-8-17)27(22)20-12-10-18(23)11-13-20/h2-4,7-8,10-13,19H,5-6,9,14-16H2,1H3/t19-/m1/s1
InChIKeyMUYSSYKBEFBWBP-LJQANCHMSA-N
XLogP5.55
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.99
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-methylpiperidine with MolForge

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Related Compounds

2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 112780507
1-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 4261220
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 41081742
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3917519
3-(4-chlorophenyl)-4-phenyl-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole
CID 52876088
3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3330077
4-[4-(4-chlorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 7855327
4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylbutanamide
CID 42741591
3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
CID 7169015
4-(4-chlorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 126111948
3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole
CID 78827340
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4,5-bis(4-chlorophenyl)-1,2,4-triazole
CID 126105675

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-methylpiperidine?
The IUPAC name of (2R)-2-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-methylpiperidine (CID 2456466) is (2R)-2-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-methylpiperidine.
What is the SMILES notation for (2R)-2-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-methylpiperidine?
The canonical SMILES for (2R)-2-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-methylpiperidine is CN1CCCC[C@@H]1CCSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-methylpiperidine?
The InChIKey is MUYSSYKBEFBWBP-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25ClN4S/c1-26-15-6-5-9-19(26)14-16-28-22-25-24-21(17-7-3-2-4-8-17)27(22)20-12-10-18(23)11-13-20/h2-4,7-8,10-13,19H,5-6,9,14-16H2,1H3/t19-/m1/s1.
What are the key properties of (2R)-2-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-methylpiperidine?
(2R)-2-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-methylpiperidine has a molecular weight of 412.99 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-methylpiperidine is sourced from PubChem (CID 2456466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).