3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole

C24H22ClN3O2S — CID 5225945

IUPAC3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCc2ccc(C)cc2)cc1
InChIInChI=1S/C24H22ClN3O2S/c1-17-3-5-18(6-4-17)16-31-24-27-26-23(15-30-22-11-7-19(25)8-12-22)28(24)20-9-13-21(29-2)14-10-20/h3-14H,15-16H2,1-2H3
InChIKeyBPRNMKJJVMNKTF-UHFFFAOYSA-N
MW451.98 g/mol
LogP6.11
Rot. Bonds8

About 3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole

3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 5225945) has the molecular formula C24H22ClN3O2S and a molecular weight of 451.98 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID5225945
Molecular FormulaC24H22ClN3O2S
Molecular Weight451.98 g/mol
Exact Mass451.11
IUPAC Name3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCc2ccc(C)cc2)cc1
InChIInChI=1S/C24H22ClN3O2S/c1-17-3-5-18(6-4-17)16-31-24-27-26-23(15-30-22-11-7-19(25)8-12-22)28(24)20-9-13-21(29-2)14-10-20/h3-14H,15-16H2,1-2H3
InChIKeyBPRNMKJJVMNKTF-UHFFFAOYSA-N
XLogP6.11
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.98
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-chlorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole
CID 2046639
3-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole
CID 865214
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 2039776
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 2482236
3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2550386
N-(5-chloro-2-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3431395
4-(4-chlorophenyl)-3-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 126107611
4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 3435788
4-(3,4-dichlorophenyl)-3-(methoxymethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42802020
3-[(2-chlorophenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 18230211
1-(4-chlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2037670
4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 16504334

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole (CID 5225945) is 3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole is COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCc2ccc(C)cc2)cc1.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is BPRNMKJJVMNKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2S/c1-17-3-5-18(6-4-17)16-31-24-27-26-23(15-30-22-11-7-19(25)8-12-22)28(24)20-9-13-21(29-2)14-10-20/h3-14H,15-16H2,1-2H3.
What are the key properties of 3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole?
3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 451.98 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 5225945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).