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

C13H13N5OS — CID 31488393

IUPAC3-methyl-5-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2nc(SCc3nc(C)no3)n[nH]2)cc1
InChIInChI=1S/C13H13N5OS/c1-8-3-5-10(6-4-8)12-15-13(17-16-12)20-7-11-14-9(2)18-19-11/h3-6H,7H2,1-2H3,(H,15,16,17)
InChIKeyHDCSMOVOVZERMY-UHFFFAOYSA-N
MW287.35 g/mol
LogP2.76
Rot. Bonds4

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

3-methyl-5-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 31488393) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is 3-methyl-5-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID31488393
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC Name3-methyl-5-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2nc(SCc3nc(C)no3)n[nH]2)cc1
InChIInChI=1S/C13H13N5OS/c1-8-3-5-10(6-4-8)12-15-13(17-16-12)20-7-11-14-9(2)18-19-11/h3-6H,7H2,1-2H3,(H,15,16,17)
InChIKeyHDCSMOVOVZERMY-UHFFFAOYSA-N
XLogP2.76
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-methyl-5-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(4-chlorophenyl)-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 8535952
2-(4-methylphenyl)-4-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 7818447
3-methyl-5-[1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 56811243
3-(2-methylphenyl)-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 90854396
5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 18166650
5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 8738960
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 5030402
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 7896456
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole
CID 56819743
3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 71937967
3-(3-bromophenyl)-5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 34793737
N-(3,5-difluorophenyl)-3-[3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809833

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 31488393) is 3-methyl-5-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is Cc1ccc(-c2nc(SCc3nc(C)no3)n[nH]2)cc1.
What is the InChIKey of 3-methyl-5-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is HDCSMOVOVZERMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS/c1-8-3-5-10(6-4-8)12-15-13(17-16-12)20-7-11-14-9(2)18-19-11/h3-6H,7H2,1-2H3,(H,15,16,17).
What are the key properties of 3-methyl-5-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
3-methyl-5-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 287.35 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 31488393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).