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

C24H20N6OS — CID 1257226

IUPAC3-(4-methylphenyl)-5-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C24H20N6OS/c1-16-3-7-18(8-4-16)22-26-21(31-29-22)15-32-24-28-27-23(19-11-13-25-14-12-19)30(24)20-9-5-17(2)6-10-20/h3-14H,15H2,1-2H3
InChIKeyZCHSTDVIRRYJIR-UHFFFAOYSA-N
MW440.53 g/mol
LogP5.29
Rot. Bonds6

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

3-(4-methylphenyl)-5-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 1257226) has the molecular formula C24H20N6OS and a molecular weight of 440.53 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID1257226
Molecular FormulaC24H20N6OS
Molecular Weight440.53 g/mol
Exact Mass440.14
IUPAC Name3-(4-methylphenyl)-5-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C24H20N6OS/c1-16-3-7-18(8-4-16)22-26-21(31-29-22)15-32-24-28-27-23(19-11-13-25-14-12-19)30(24)20-9-5-17(2)6-10-20/h3-14H,15H2,1-2H3
InChIKeyZCHSTDVIRRYJIR-UHFFFAOYSA-N
XLogP5.29
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methylphenyl)-5-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 1257226) is 3-(4-methylphenyl)-5-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methylphenyl)-5-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is Cc1ccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccc(C)cc3)n2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is ZCHSTDVIRRYJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6OS/c1-16-3-7-18(8-4-16)22-26-21(31-29-22)15-32-24-28-27-23(19-11-13-25-14-12-19)30(24)20-9-5-17(2)6-10-20/h3-14H,15H2,1-2H3.
What are the key properties of 3-(4-methylphenyl)-5-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
3-(4-methylphenyl)-5-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 440.53 g/mol, XLogP of 5.29, 6 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-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 1257226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).