3-[5-[(1R)-1-(2,4-dichlorophenyl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]pyridine

C16H14Cl2N4S — CID 94585232

IUPAC3-[5-[(1R)-1-(2,4-dichlorophenyl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]pyridine
SMILESC[C@@H](Sc1nnc(-c2cccnc2)n1C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2N4S/c1-10(13-6-5-12(17)8-14(13)18)23-16-21-20-15(22(16)2)11-4-3-7-19-9-11/h3-10H,1-2H3/t10-/m1/s1
InChIKeyHOWZCNXNCFNQGP-SNVBAGLBSA-N
MW365.29 g/mol
LogP5.04
Rot. Bonds4

About 3-[5-[(1R)-1-(2,4-dichlorophenyl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]pyridine

3-[5-[(1R)-1-(2,4-dichlorophenyl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 94585232) has the molecular formula C16H14Cl2N4S and a molecular weight of 365.29 g/mol. Its IUPAC name is 3-[5-[(1R)-1-(2,4-dichlorophenyl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[5-[(1R)-1-(2,4-dichlorophenyl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]pyridine
PubChem CID94585232
Molecular FormulaC16H14Cl2N4S
Molecular Weight365.29 g/mol
Exact Mass364.03
IUPAC Name3-[5-[(1R)-1-(2,4-dichlorophenyl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]pyridine
SMILESC[C@@H](Sc1nnc(-c2cccnc2)n1C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2N4S/c1-10(13-6-5-12(17)8-14(13)18)23-16-21-20-15(22(16)2)11-4-3-7-19-9-11/h3-10H,1-2H3/t10-/m1/s1
InChIKeyHOWZCNXNCFNQGP-SNVBAGLBSA-N
XLogP5.04
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.29
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[5-[(1R)-1-(2,4-dichlorophenyl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]pyridine with MolForge

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Related Compounds

2-(3-chlorophenyl)-5-[(1S)-1-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole
CID 40815082
N-(4-chlorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78764714
3-[1-(2-chlorophenyl)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 16518810
1-(4-chlorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110884756
3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 35790440
5-[1-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 17418061
5-[(1S)-1-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 41044884
1-(2,4-difluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 78827344
3-(4-chlorophenyl)-4-methyl-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazole
CID 2551331
1-(2-chlorophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 159384235
3-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 6465711
N-(2-chloro-5-nitrophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 112785100

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1R)-1-(2,4-dichlorophenyl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[5-[(1R)-1-(2,4-dichlorophenyl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]pyridine (CID 94585232) is 3-[5-[(1R)-1-(2,4-dichlorophenyl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[5-[(1R)-1-(2,4-dichlorophenyl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[5-[(1R)-1-(2,4-dichlorophenyl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]pyridine is C[C@@H](Sc1nnc(-c2cccnc2)n1C)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[5-[(1R)-1-(2,4-dichlorophenyl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is HOWZCNXNCFNQGP-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H14Cl2N4S/c1-10(13-6-5-12(17)8-14(13)18)23-16-21-20-15(22(16)2)11-4-3-7-19-9-11/h3-10H,1-2H3/t10-/m1/s1.
What are the key properties of 3-[5-[(1R)-1-(2,4-dichlorophenyl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]pyridine?
3-[5-[(1R)-1-(2,4-dichlorophenyl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 365.29 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1R)-1-(2,4-dichlorophenyl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 94585232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).