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

C26H25Cl2N3OS — CID 43867039

IUPAC3-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
SMILESCC(C)c1ccc(OC(C)c2nnc(SCc3ccc(Cl)cc3Cl)n2-c2ccccc2)cc1
InChIInChI=1S/C26H25Cl2N3OS/c1-17(2)19-10-13-23(14-11-19)32-18(3)25-29-30-26(31(25)22-7-5-4-6-8-22)33-16-20-9-12-21(27)15-24(20)28/h4-15,17-18H,16H2,1-3H3
InChIKeyOFBUNTYPLHGEDY-UHFFFAOYSA-N
MW498.48 g/mol
LogP8.13
Rot. Bonds8

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

3-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole (PubChem CID 43867039) has the molecular formula C26H25Cl2N3OS and a molecular weight of 498.48 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
PubChem CID43867039
Molecular FormulaC26H25Cl2N3OS
Molecular Weight498.48 g/mol
Exact Mass497.11
IUPAC Name3-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
SMILESCC(C)c1ccc(OC(C)c2nnc(SCc3ccc(Cl)cc3Cl)n2-c2ccccc2)cc1
InChIInChI=1S/C26H25Cl2N3OS/c1-17(2)19-10-13-23(14-11-19)32-18(3)25-29-30-26(31(25)22-7-5-4-6-8-22)33-16-20-9-12-21(27)15-24(20)28/h4-15,17-18H,16H2,1-3H3
InChIKeyOFBUNTYPLHGEDY-UHFFFAOYSA-N
XLogP8.13
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazole
CID 43869385
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-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 43883843
N-[(4-chlorophenyl)methyl]-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43866983
N-(2,5-dichlorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43884054
1-(3,4-dimethoxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43867066
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazole
CID 43868036
N-(2-hydroxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867098
2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 43884070
N-(3-hydroxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867097
3-[[2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 43867015
3-benzyl-4-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole
CID 126114630

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole (CID 43867039) is 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole is CC(C)c1ccc(OC(C)c2nnc(SCc3ccc(Cl)cc3Cl)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole?
The InChIKey is OFBUNTYPLHGEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3OS/c1-17(2)19-10-13-23(14-11-19)32-18(3)25-29-30-26(31(25)22-7-5-4-6-8-22)33-16-20-9-12-21(27)15-24(20)28/h4-15,17-18H,16H2,1-3H3.
What are the key properties of 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole?
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole has a molecular weight of 498.48 g/mol, XLogP of 8.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 43867039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).