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

C16H12ClN5OS — CID 2823077

IUPAC5-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole
SMILESCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc2nonc2c1
InChIInChI=1S/C16H12ClN5OS/c1-22-15(11-4-7-13-14(8-11)21-23-20-13)18-19-16(22)24-9-10-2-5-12(17)6-3-10/h2-8H,9H2,1H3
InChIKeyUDGSDDAXDADULA-UHFFFAOYSA-N
MW357.83 g/mol
LogP3.96
Rot. Bonds4

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

5-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole (PubChem CID 2823077) has the molecular formula C16H12ClN5OS and a molecular weight of 357.83 g/mol. Its IUPAC name is 5-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name5-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole
PubChem CID2823077
Molecular FormulaC16H12ClN5OS
Molecular Weight357.83 g/mol
Exact Mass357.05
IUPAC Name5-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole
SMILESCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc2nonc2c1
InChIInChI=1S/C16H12ClN5OS/c1-22-15(11-4-7-13-14(8-11)21-23-20-13)18-19-16(22)24-9-10-2-5-12(17)6-3-10/h2-8H,9H2,1H3
InChIKeyUDGSDDAXDADULA-UHFFFAOYSA-N
XLogP3.96
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.83
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole?
The IUPAC name of 5-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole (CID 2823077) is 5-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole.
What is the SMILES notation for 5-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole?
The canonical SMILES for 5-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole is Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc2nonc2c1.
What is the InChIKey of 5-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole?
The InChIKey is UDGSDDAXDADULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5OS/c1-22-15(11-4-7-13-14(8-11)21-23-20-13)18-19-16(22)24-9-10-2-5-12(17)6-3-10/h2-8H,9H2,1H3.
What are the key properties of 5-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole?
5-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole has a molecular weight of 357.83 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 2823077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).