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

C21H22N6OS — CID 55996746

IUPAC3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-butyl-1,2,4-oxadiazole
SMILESCCCCc1nc(CSc2nnc(-c3cccnc3)n2Cc2ccccc2)no1
InChIInChI=1S/C21H22N6OS/c1-2-3-11-19-23-18(26-28-19)15-29-21-25-24-20(17-10-7-12-22-13-17)27(21)14-16-8-5-4-6-9-16/h4-10,12-13H,2-3,11,14-15H2,1H3
InChIKeyISLZCAWQVYFCKB-UHFFFAOYSA-N
MW406.52 g/mol
LogP4.41
Rot. Bonds9

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

3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-butyl-1,2,4-oxadiazole (PubChem CID 55996746) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-butyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-butyl-1,2,4-oxadiazole
PubChem CID55996746
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-butyl-1,2,4-oxadiazole
SMILESCCCCc1nc(CSc2nnc(-c3cccnc3)n2Cc2ccccc2)no1
InChIInChI=1S/C21H22N6OS/c1-2-3-11-19-23-18(26-28-19)15-29-21-25-24-20(17-10-7-12-22-13-17)27(21)14-16-8-5-4-6-9-16/h4-10,12-13H,2-3,11,14-15H2,1H3
InChIKeyISLZCAWQVYFCKB-UHFFFAOYSA-N
XLogP4.41
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-butyl-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-butyl-1,2,4-oxadiazole (CID 55996746) is 3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-butyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-butyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-butyl-1,2,4-oxadiazole is CCCCc1nc(CSc2nnc(-c3cccnc3)n2Cc2ccccc2)no1.
What is the InChIKey of 3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-butyl-1,2,4-oxadiazole?
The InChIKey is ISLZCAWQVYFCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-2-3-11-19-23-18(26-28-19)15-29-21-25-24-20(17-10-7-12-22-13-17)27(21)14-16-8-5-4-6-9-16/h4-10,12-13H,2-3,11,14-15H2,1H3.
What are the key properties of 3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-butyl-1,2,4-oxadiazole?
3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-butyl-1,2,4-oxadiazole has a molecular weight of 406.52 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-butyl-1,2,4-oxadiazole is sourced from PubChem (CID 55996746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).