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

C24H20N6OS — CID 78827074

IUPAC3-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
SMILESCc1ccc(-n2c(SCc3noc(-c4ccccc4)n3)nnc2-c2ccncc2)cc1C
InChIInChI=1S/C24H20N6OS/c1-16-8-9-20(14-17(16)2)30-22(18-10-12-25-13-11-18)27-28-24(30)32-15-21-26-23(31-29-21)19-6-4-3-5-7-19/h3-14H,15H2,1-2H3
InChIKeyBBGIBZSLVYTHCF-UHFFFAOYSA-N
MW440.53 g/mol
LogP5.29
Rot. Bonds6

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

3-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole (PubChem CID 78827074) has the molecular formula C24H20N6OS and a molecular weight of 440.53 g/mol. Its IUPAC name is 3-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
PubChem CID78827074
Molecular FormulaC24H20N6OS
Molecular Weight440.53 g/mol
Exact Mass440.14
IUPAC Name3-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
SMILESCc1ccc(-n2c(SCc3noc(-c4ccccc4)n3)nnc2-c2ccncc2)cc1C
InChIInChI=1S/C24H20N6OS/c1-16-8-9-20(14-17(16)2)30-22(18-10-12-25-13-11-18)27-28-24(30)32-15-21-26-23(31-29-21)19-6-4-3-5-7-19/h3-14H,15H2,1-2H3
InChIKeyBBGIBZSLVYTHCF-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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Related Compounds

4-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole
CID 31723229
5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2-oxazole
CID 55441820
4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole
CID 2561366
5-phenyl-3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 78827208
4-[4-(3,4-dimethylphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 27043498
5-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 30777342
2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole
CID 37078179
5-(3-methylphenyl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 10248145
4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole
CID 2566188
5-[(1S)-1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 35163510
4-[4-(3-methylphenyl)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 78827052
5-[1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 55530401

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole (CID 78827074) is 3-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole is Cc1ccc(-n2c(SCc3noc(-c4ccccc4)n3)nnc2-c2ccncc2)cc1C.
What is the InChIKey of 3-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole?
The InChIKey is BBGIBZSLVYTHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6OS/c1-16-8-9-20(14-17(16)2)30-22(18-10-12-25-13-11-18)27-28-24(30)32-15-21-26-23(31-29-21)19-6-4-3-5-7-19/h3-14H,15H2,1-2H3.
What are the key properties of 3-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole?
3-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-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-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 78827074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).