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

C22H18N6O2S — CID 30777342

IUPAC5-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
SMILESCc1ccc(-n2c(SCc3nc(-c4ccco4)no3)nnc2-c2ccncc2)cc1C
InChIInChI=1S/C22H18N6O2S/c1-14-5-6-17(12-15(14)2)28-21(16-7-9-23-10-8-16)25-26-22(28)31-13-19-24-20(27-30-19)18-4-3-11-29-18/h3-12H,13H2,1-2H3
InChIKeyUWTWCKKQMBOXHO-UHFFFAOYSA-N
MW430.49 g/mol
LogP4.88
Rot. Bonds6

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

5-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(furan-2-yl)-1,2,4-oxadiazole (PubChem CID 30777342) has the molecular formula C22H18N6O2S and a molecular weight of 430.49 g/mol. Its IUPAC name is 5-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(furan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
PubChem CID30777342
Molecular FormulaC22H18N6O2S
Molecular Weight430.49 g/mol
Exact Mass430.12
IUPAC Name5-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
SMILESCc1ccc(-n2c(SCc3nc(-c4ccco4)no3)nnc2-c2ccncc2)cc1C
InChIInChI=1S/C22H18N6O2S/c1-14-5-6-17(12-15(14)2)28-21(16-7-9-23-10-8-16)25-26-22(28)31-13-19-24-20(27-30-19)18-4-3-11-29-18/h3-12H,13H2,1-2H3
InChIKeyUWTWCKKQMBOXHO-UHFFFAOYSA-N
XLogP4.88
TPSA95.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(furan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 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) is 5-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(furan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(furan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(furan-2-yl)-1,2,4-oxadiazole is Cc1ccc(-n2c(SCc3nc(-c4ccco4)no3)nnc2-c2ccncc2)cc1C.
What is the InChIKey of 5-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(furan-2-yl)-1,2,4-oxadiazole?
The InChIKey is UWTWCKKQMBOXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2S/c1-14-5-6-17(12-15(14)2)28-21(16-7-9-23-10-8-16)25-26-22(28)31-13-19-24-20(27-30-19)18-4-3-11-29-18/h3-12H,13H2,1-2H3.
What are the key properties of 5-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(furan-2-yl)-1,2,4-oxadiazole?
5-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(furan-2-yl)-1,2,4-oxadiazole has a molecular weight of 430.49 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(furan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 30777342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).