4-[4-(4-chlorophenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

C22H19ClN4OS — CID 112780241

IUPAC4-[4-(4-chlorophenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCCOc1ccccc1CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN4OS/c1-2-28-20-6-4-3-5-17(20)15-29-22-26-25-21(16-11-13-24-14-12-16)27(22)19-9-7-18(23)8-10-19/h3-14H,2,15H2,1H3
InChIKeyCGTQRQLNQVXBKH-UHFFFAOYSA-N
MW422.94 g/mol
LogP5.67
Rot. Bonds7

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

4-[4-(4-chlorophenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 112780241) has the molecular formula C22H19ClN4OS and a molecular weight of 422.94 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID112780241
Molecular FormulaC22H19ClN4OS
Molecular Weight422.94 g/mol
Exact Mass422.10
IUPAC Name4-[4-(4-chlorophenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCCOc1ccccc1CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN4OS/c1-2-28-20-6-4-3-5-17(20)15-29-22-26-25-21(16-11-13-24-14-12-16)27(22)19-9-7-18(23)8-10-19/h3-14H,2,15H2,1H3
InChIKeyCGTQRQLNQVXBKH-UHFFFAOYSA-N
XLogP5.67
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-1,2,4-triazole
CID 126103704
4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
CID 2943072
4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 42985157
4-[5-benzylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 4014314
4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 1272969
4-[4-(4-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 78761427
4-[5-[(2-ethoxyphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine
CID 55317600
4-(4-chlorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 126111948
4-[4-(4-chlorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 7855327
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole
CID 126090844
4-[4-(4-chlorophenyl)-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 126109039
4-[4-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 3943421

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[4-(4-chlorophenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 112780241) is 4-[4-(4-chlorophenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[4-(4-chlorophenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is CCOc1ccccc1CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is CGTQRQLNQVXBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4OS/c1-2-28-20-6-4-3-5-17(20)15-29-22-26-25-21(16-11-13-24-14-12-16)27(22)19-9-7-18(23)8-10-19/h3-14H,2,15H2,1H3.
What are the key properties of 4-[4-(4-chlorophenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
4-[4-(4-chlorophenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 422.94 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 112780241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).