5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole

C16H11Cl2N5OS — CID 2823078

IUPAC5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole
SMILESCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccc2nonc2c1
InChIInChI=1S/C16H11Cl2N5OS/c1-23-15(9-5-6-13-14(7-9)22-24-21-13)19-20-16(23)25-8-10-11(17)3-2-4-12(10)18/h2-7H,8H2,1H3
InChIKeyYLCJOOXIGBWUFG-UHFFFAOYSA-N
MW392.27 g/mol
LogP4.62
Rot. Bonds4

About 5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole

5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole (PubChem CID 2823078) has the molecular formula C16H11Cl2N5OS and a molecular weight of 392.27 g/mol. Its IUPAC name is 5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole
PubChem CID2823078
Molecular FormulaC16H11Cl2N5OS
Molecular Weight392.27 g/mol
Exact Mass391.01
IUPAC Name5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole
SMILESCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccc2nonc2c1
InChIInChI=1S/C16H11Cl2N5OS/c1-23-15(9-5-6-13-14(7-9)22-24-21-13)19-20-16(23)25-8-10-11(17)3-2-4-12(10)18/h2-7H,8H2,1H3
InChIKeyYLCJOOXIGBWUFG-UHFFFAOYSA-N
XLogP4.62
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole?
The IUPAC name of 5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole (CID 2823078) is 5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole.
What is the SMILES notation for 5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole?
The canonical SMILES for 5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole is Cn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccc2nonc2c1.
What is the InChIKey of 5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole?
The InChIKey is YLCJOOXIGBWUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N5OS/c1-23-15(9-5-6-13-14(7-9)22-24-21-13)19-20-16(23)25-8-10-11(17)3-2-4-12(10)18/h2-7H,8H2,1H3.
What are the key properties of 5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole?
5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole has a molecular weight of 392.27 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 2823078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).