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

C22H24N6OS — CID 55573904

IUPAC5-[1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-butyl-1,2,4-oxadiazole
SMILESCCCCc1noc(C(C)Sc2nnc(-c3cccnc3)n2Cc2ccccc2)n1
InChIInChI=1S/C22H24N6OS/c1-3-4-12-19-24-21(29-27-19)16(2)30-22-26-25-20(18-11-8-13-23-14-18)28(22)15-17-9-6-5-7-10-17/h5-11,13-14,16H,3-4,12,15H2,1-2H3
InChIKeyIPSKGPVUNNEUJN-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.97
Rot. Bonds9

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

5-[1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-butyl-1,2,4-oxadiazole (PubChem CID 55573904) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is 5-[1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-butyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-butyl-1,2,4-oxadiazole
PubChem CID55573904
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC Name5-[1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-butyl-1,2,4-oxadiazole
SMILESCCCCc1noc(C(C)Sc2nnc(-c3cccnc3)n2Cc2ccccc2)n1
InChIInChI=1S/C22H24N6OS/c1-3-4-12-19-24-21(29-27-19)16(2)30-22-26-25-20(18-11-8-13-23-14-18)28(22)15-17-9-6-5-7-10-17/h5-11,13-14,16H,3-4,12,15H2,1-2H3
InChIKeyIPSKGPVUNNEUJN-UHFFFAOYSA-N
XLogP4.97
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-butyl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-butyl-1,2,4-oxadiazole (CID 55573904) is 5-[1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-butyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-butyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-butyl-1,2,4-oxadiazole is CCCCc1noc(C(C)Sc2nnc(-c3cccnc3)n2Cc2ccccc2)n1.
What is the InChIKey of 5-[1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-butyl-1,2,4-oxadiazole?
The InChIKey is IPSKGPVUNNEUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-3-4-12-19-24-21(29-27-19)16(2)30-22-26-25-20(18-11-8-13-23-14-18)28(22)15-17-9-6-5-7-10-17/h5-11,13-14,16H,3-4,12,15H2,1-2H3.
What are the key properties of 5-[1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-butyl-1,2,4-oxadiazole?
5-[1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-butyl-1,2,4-oxadiazole has a molecular weight of 420.54 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-butyl-1,2,4-oxadiazole is sourced from PubChem (CID 55573904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).