2-(2,4-dichlorophenyl)-5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole

C18H13Cl2N5OS — CID 92644593

IUPAC2-(2,4-dichlorophenyl)-5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1cccc(-c2nc(SCc3nnc(-c4ccc(Cl)cc4Cl)o3)n[nH]2)c1
InChIInChI=1S/C18H13Cl2N5OS/c1-10-3-2-4-11(7-10)16-21-18(25-23-16)27-9-15-22-24-17(26-15)13-6-5-12(19)8-14(13)20/h2-8H,9H2,1H3,(H,21,23,25)
InChIKeyWJHFFHZCRVVIRM-UHFFFAOYSA-N
MW418.31 g/mol
LogP5.43
Rot. Bonds5

About 2-(2,4-dichlorophenyl)-5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole

2-(2,4-dichlorophenyl)-5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 92644593) has the molecular formula C18H13Cl2N5OS and a molecular weight of 418.31 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID92644593
Molecular FormulaC18H13Cl2N5OS
Molecular Weight418.31 g/mol
Exact Mass417.02
IUPAC Name2-(2,4-dichlorophenyl)-5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1cccc(-c2nc(SCc3nnc(-c4ccc(Cl)cc4Cl)o3)n[nH]2)c1
InChIInChI=1S/C18H13Cl2N5OS/c1-10-3-2-4-11(7-10)16-21-18(25-23-16)27-9-15-22-24-17(26-15)13-6-5-12(19)8-14(13)20/h2-8H,9H2,1H3,(H,21,23,25)
InChIKeyWJHFFHZCRVVIRM-UHFFFAOYSA-N
XLogP5.43
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.31
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-chlorophenyl)-5-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 92644789
2-(2,4-dichlorophenyl)-5-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 60583316
5-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazole
CID 834033
2-(furan-2-yl)-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 8569855
2-phenyl-5-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 7857109
2-(2-chlorophenyl)-5-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 42549524
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 42979140
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 7896456
2-[(4-chloro-2-methylphenoxy)methyl]-5-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 92645269
2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 8707948
2-(2,4-dichlorophenyl)-5-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 92644913
2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136706588

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2,4-dichlorophenyl)-5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (CID 92644593) is 2-(2,4-dichlorophenyl)-5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,4-dichlorophenyl)-5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is Cc1cccc(-c2nc(SCc3nnc(-c4ccc(Cl)cc4Cl)o3)n[nH]2)c1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is WJHFFHZCRVVIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N5OS/c1-10-3-2-4-11(7-10)16-21-18(25-23-16)27-9-15-22-24-17(26-15)13-6-5-12(19)8-14(13)20/h2-8H,9H2,1H3,(H,21,23,25).
What are the key properties of 2-(2,4-dichlorophenyl)-5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
2-(2,4-dichlorophenyl)-5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 418.31 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 92644593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).