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

C19H17N5OS — CID 1247872

IUPAC3-(4-methylphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CSc3nnc(-c4ccccc4)n3C)n2)cc1
InChIInChI=1S/C19H17N5OS/c1-13-8-10-14(11-9-13)17-20-16(25-23-17)12-26-19-22-21-18(24(19)2)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyJLLYHBCHROJWEO-UHFFFAOYSA-N
MW363.45 g/mol
LogP4.13
Rot. Bonds5

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

3-(4-methylphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 1247872) has the molecular formula C19H17N5OS and a molecular weight of 363.45 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID1247872
Molecular FormulaC19H17N5OS
Molecular Weight363.45 g/mol
Exact Mass363.12
IUPAC Name3-(4-methylphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CSc3nnc(-c4ccccc4)n3C)n2)cc1
InChIInChI=1S/C19H17N5OS/c1-13-8-10-14(11-9-13)17-20-16(25-23-17)12-26-19-22-21-18(24(19)2)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyJLLYHBCHROJWEO-UHFFFAOYSA-N
XLogP4.13
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methylphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 1247872) is 3-(4-methylphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methylphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is Cc1ccc(-c2noc(CSc3nnc(-c4ccccc4)n3C)n2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is JLLYHBCHROJWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS/c1-13-8-10-14(11-9-13)17-20-16(25-23-17)12-26-19-22-21-18(24(19)2)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3.
What are the key properties of 3-(4-methylphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-(4-methylphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 363.45 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 1247872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).