2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole

C23H24BrN5OS — CID 92644635

IUPAC2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
SMILESCCn1c(SCc2nnc(-c3ccc(C(C)(C)C)cc3)o2)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C23H24BrN5OS/c1-5-29-20(15-8-12-18(24)13-9-15)26-28-22(29)31-14-19-25-27-21(30-19)16-6-10-17(11-7-16)23(2,3)4/h6-13H,5,14H2,1-4H3
InChIKeyITYNHOZAQXKFAS-UHFFFAOYSA-N
MW498.45 g/mol
LogP6.37
Rot. Bonds6

About 2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole

2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole (PubChem CID 92644635) has the molecular formula C23H24BrN5OS and a molecular weight of 498.45 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
PubChem CID92644635
Molecular FormulaC23H24BrN5OS
Molecular Weight498.45 g/mol
Exact Mass497.09
IUPAC Name2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
SMILESCCn1c(SCc2nnc(-c3ccc(C(C)(C)C)cc3)o2)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C23H24BrN5OS/c1-5-29-20(15-8-12-18(24)13-9-15)26-28-22(29)31-14-19-25-27-21(30-19)16-6-10-17(11-7-16)23(2,3)4/h6-13H,5,14H2,1-4H3
InChIKeyITYNHOZAQXKFAS-UHFFFAOYSA-N
XLogP6.37
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.45
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole (CID 92644635) is 2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole is CCn1c(SCc2nnc(-c3ccc(C(C)(C)C)cc3)o2)nnc1-c1ccc(Br)cc1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole?
The InChIKey is ITYNHOZAQXKFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN5OS/c1-5-29-20(15-8-12-18(24)13-9-15)26-28-22(29)31-14-19-25-27-21(30-19)16-6-10-17(11-7-16)23(2,3)4/h6-13H,5,14H2,1-4H3.
What are the key properties of 2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole?
2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole has a molecular weight of 498.45 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 92644635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).