4-methyl-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione

C12H11N5OS — CID 121315238

IUPAC4-methyl-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESCc1nc(-c2ccc(-c3n[nH]c(=S)n3C)cc2)no1
InChIInChI=1S/C12H11N5OS/c1-7-13-10(16-18-7)8-3-5-9(6-4-8)11-14-15-12(19)17(11)2/h3-6H,1-2H3,(H,15,19)
InChIKeyCNXRHCHDHSFSTN-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.50
Rot. Bonds2

About 4-methyl-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione

4-methyl-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 121315238) has the molecular formula C12H11N5OS and a molecular weight of 273.32 g/mol. Its IUPAC name is 4-methyl-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID121315238
Molecular FormulaC12H11N5OS
Molecular Weight273.32 g/mol
Exact Mass273.07
IUPAC Name4-methyl-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESCc1nc(-c2ccc(-c3n[nH]c(=S)n3C)cc2)no1
InChIInChI=1S/C12H11N5OS/c1-7-13-10(16-18-7)8-3-5-9(6-4-8)11-14-15-12(19)17(11)2/h3-6H,1-2H3,(H,15,19)
InChIKeyCNXRHCHDHSFSTN-UHFFFAOYSA-N
XLogP2.50
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione (CID 121315238) is 4-methyl-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione is Cc1nc(-c2ccc(-c3n[nH]c(=S)n3C)cc2)no1.
What is the InChIKey of 4-methyl-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is CNXRHCHDHSFSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS/c1-7-13-10(16-18-7)8-3-5-9(6-4-8)11-14-15-12(19)17(11)2/h3-6H,1-2H3,(H,15,19).
What are the key properties of 4-methyl-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione?
4-methyl-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 273.32 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 121315238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).