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

C17H15N5OS2 — CID 1007753

IUPAC3-(4-methylphenyl)-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CSc3nnc(-c4cccs4)n3C)n2)cc1
InChIInChI=1S/C17H15N5OS2/c1-11-5-7-12(8-6-11)15-18-14(23-21-15)10-25-17-20-19-16(22(17)2)13-4-3-9-24-13/h3-9H,10H2,1-2H3
InChIKeyLTYHUGYIGIOTQS-UHFFFAOYSA-N
MW369.48 g/mol
LogP4.19
Rot. Bonds5

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

3-(4-methylphenyl)-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 1007753) has the molecular formula C17H15N5OS2 and a molecular weight of 369.48 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID1007753
Molecular FormulaC17H15N5OS2
Molecular Weight369.48 g/mol
Exact Mass369.07
IUPAC Name3-(4-methylphenyl)-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CSc3nnc(-c4cccs4)n3C)n2)cc1
InChIInChI=1S/C17H15N5OS2/c1-11-5-7-12(8-6-11)15-18-14(23-21-15)10-25-17-20-19-16(22(17)2)13-4-3-9-24-13/h3-9H,10H2,1-2H3
InChIKeyLTYHUGYIGIOTQS-UHFFFAOYSA-N
XLogP4.19
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

5-({[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-3-phenyl-1,2,4-oxadiazole
CID 1007749
5-({[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-3-phenyl-1,2,4-oxadiazole
CID 2212619
3-(4-Methylphenyl)-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 4125870
5-({[5-benzyl-4-(4-ethylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-3-(thiophen-2-yl)-1,2,4-oxadiazole
CID 16013245
6-(phenylmethylene)-3-(2-thienyl)[1,3]thiazolo[2,3-c][1,2,4]triazol-5(6H)-one
CID 5715086
5-{[(5-benzyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-3-(thiophen-2-yl)-1,2,4-oxadiazole
CID 16013221
4-methyl-3-[(4-methylbenzyl)thio]-5-(2-thienyl)-4H-1,2,4-triazole
CID 937104
3-(4-Chlorophenyl)-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 1007733
3-Phenyl-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 1007747
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 1071877
3-(4-methylphenyl)-5-{[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}-1,2,4-oxadiazole
CID 1247872
5-{[(5-cyclohexyl-4-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}-3-(2-thienyl)-1,2,4-oxadiazole
CID 1254857

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methylphenyl)-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 1007753) is 3-(4-methylphenyl)-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methylphenyl)-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is Cc1ccc(-c2noc(CSc3nnc(-c4cccs4)n3C)n2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is LTYHUGYIGIOTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS2/c1-11-5-7-12(8-6-11)15-18-14(23-21-15)10-25-17-20-19-16(22(17)2)13-4-3-9-24-13/h3-9H,10H2,1-2H3.
What are the key properties of 3-(4-methylphenyl)-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-(4-methylphenyl)-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 369.48 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 1007753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).