4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]pyridine

C21H16Cl2N4S — CID 126111937

IUPAC4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]pyridine
SMILESCc1cccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nnc2-c2ccncc2)c1
InChIInChI=1S/C21H16Cl2N4S/c1-14-3-2-4-17(11-14)27-20(16-7-9-24-10-8-16)25-26-21(27)28-13-15-5-6-18(22)19(23)12-15/h2-12H,13H2,1H3
InChIKeyNJACHLQBGAPWAJ-UHFFFAOYSA-N
MW427.36 g/mol
LogP6.24
Rot. Bonds5

About 4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]pyridine

4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 126111937) has the molecular formula C21H16Cl2N4S and a molecular weight of 427.36 g/mol. Its IUPAC name is 4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID126111937
Molecular FormulaC21H16Cl2N4S
Molecular Weight427.36 g/mol
Exact Mass426.05
IUPAC Name4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]pyridine
SMILESCc1cccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nnc2-c2ccncc2)c1
InChIInChI=1S/C21H16Cl2N4S/c1-14-3-2-4-17(11-14)27-20(16-7-9-24-10-8-16)25-26-21(27)28-13-15-5-6-18(22)19(23)12-15/h2-12H,13H2,1H3
InChIKeyNJACHLQBGAPWAJ-UHFFFAOYSA-N
XLogP6.24
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.36
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 126111221
4-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1418425
3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704
N-(3,4-dichlorophenyl)-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126106748
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole
CID 2047556
4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 21371512
3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799320
3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3949955
4-[5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 126108953
3-(4-tert-butylphenyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 4663466
3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 2048039
3-[(2-chlorophenyl)methylsulfanyl]-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799338

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]pyridine (CID 126111937) is 4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]pyridine is Cc1cccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nnc2-c2ccncc2)c1.
What is the InChIKey of 4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is NJACHLQBGAPWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4S/c1-14-3-2-4-17(11-14)27-20(16-7-9-24-10-8-16)25-26-21(27)28-13-15-5-6-18(22)19(23)12-15/h2-12H,13H2,1H3.
What are the key properties of 4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]pyridine?
4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 427.36 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 126111937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).