3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazole

C24H21Cl2N3O2S — CID 43869385

IUPAC3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazole
SMILESCOc1ccccc1OC(C)c1nnc(SCc2ccc(Cl)cc2Cl)n1-c1ccccc1
InChIInChI=1S/C24H21Cl2N3O2S/c1-16(31-22-11-7-6-10-21(22)30-2)23-27-28-24(29(23)19-8-4-3-5-9-19)32-15-17-12-13-18(25)14-20(17)26/h3-14,16H,15H2,1-2H3
InChIKeyUZDRJFZXXADOLV-UHFFFAOYSA-N
MW486.42 g/mol
LogP7.01
Rot. Bonds8

About 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazole

3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazole (PubChem CID 43869385) has the molecular formula C24H21Cl2N3O2S and a molecular weight of 486.42 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazole
PubChem CID43869385
Molecular FormulaC24H21Cl2N3O2S
Molecular Weight486.42 g/mol
Exact Mass485.07
IUPAC Name3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazole
SMILESCOc1ccccc1OC(C)c1nnc(SCc2ccc(Cl)cc2Cl)n1-c1ccccc1
InChIInChI=1S/C24H21Cl2N3O2S/c1-16(31-22-11-7-6-10-21(22)30-2)23-27-28-24(29(23)19-8-4-3-5-9-19)32-15-17-12-13-18(25)14-20(17)26/h3-14,16H,15H2,1-2H3
InChIKeyUZDRJFZXXADOLV-UHFFFAOYSA-N
XLogP7.01
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.42
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 43867039
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazole
CID 43868036
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869451
3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 43869591
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 4819025
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 43869469
3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 43884873
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 43869428
(S)-[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol
CID 1321333
N-(5-chloro-2-methoxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867107
3-benzyl-4-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole
CID 126114630
(1S,2R)-1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethane-1,2-diol
CID 99668472

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazole (CID 43869385) is 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazole is COc1ccccc1OC(C)c1nnc(SCc2ccc(Cl)cc2Cl)n1-c1ccccc1.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazole?
The InChIKey is UZDRJFZXXADOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O2S/c1-16(31-22-11-7-6-10-21(22)30-2)23-27-28-24(29(23)19-8-4-3-5-9-19)32-15-17-12-13-18(25)14-20(17)26/h3-14,16H,15H2,1-2H3.
What are the key properties of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazole?
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazole has a molecular weight of 486.42 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 43869385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).