5-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2,1,3-benzoxadiazole

C16H13N5OS — CID 2823079

IUPAC5-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2,1,3-benzoxadiazole
SMILESCn1c(SCc2ccccc2)nnc1-c1ccc2nonc2c1
InChIInChI=1S/C16H13N5OS/c1-21-15(12-7-8-13-14(9-12)20-22-19-13)17-18-16(21)23-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyALMVGFLNSWYCAK-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.31
Rot. Bonds4

About 5-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2,1,3-benzoxadiazole

5-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2,1,3-benzoxadiazole (PubChem CID 2823079) has the molecular formula C16H13N5OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 5-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name5-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2,1,3-benzoxadiazole
PubChem CID2823079
Molecular FormulaC16H13N5OS
Molecular Weight323.38 g/mol
Exact Mass323.08
IUPAC Name5-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2,1,3-benzoxadiazole
SMILESCn1c(SCc2ccccc2)nnc1-c1ccc2nonc2c1
InChIInChI=1S/C16H13N5OS/c1-21-15(12-7-8-13-14(9-12)20-22-19-13)17-18-16(21)23-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyALMVGFLNSWYCAK-UHFFFAOYSA-N
XLogP3.31
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2,1,3-benzoxadiazole?
The IUPAC name of 5-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2,1,3-benzoxadiazole (CID 2823079) is 5-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2,1,3-benzoxadiazole.
What is the SMILES notation for 5-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2,1,3-benzoxadiazole?
The canonical SMILES for 5-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2,1,3-benzoxadiazole is Cn1c(SCc2ccccc2)nnc1-c1ccc2nonc2c1.
What is the InChIKey of 5-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2,1,3-benzoxadiazole?
The InChIKey is ALMVGFLNSWYCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS/c1-21-15(12-7-8-13-14(9-12)20-22-19-13)17-18-16(21)23-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of 5-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2,1,3-benzoxadiazole?
5-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2,1,3-benzoxadiazole has a molecular weight of 323.38 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2,1,3-benzoxadiazole is sourced from PubChem (CID 2823079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).