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

C17H14BrN5O2S — CID 56777839

IUPAC2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(CSc2nnc(-c3ccc(Br)o3)n2Cc2ccccc2)o1
InChIInChI=1S/C17H14BrN5O2S/c1-11-19-20-15(24-11)10-26-17-22-21-16(13-7-8-14(18)25-13)23(17)9-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3
InChIKeyXZOWSIGWQAERRS-UHFFFAOYSA-N
MW432.30 g/mol
LogP4.33
Rot. Bonds6

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

2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 56777839) has the molecular formula C17H14BrN5O2S and a molecular weight of 432.30 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
PubChem CID56777839
Molecular FormulaC17H14BrN5O2S
Molecular Weight432.30 g/mol
Exact Mass431.01
IUPAC Name2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(CSc2nnc(-c3ccc(Br)o3)n2Cc2ccccc2)o1
InChIInChI=1S/C17H14BrN5O2S/c1-11-19-20-15(24-11)10-26-17-22-21-16(13-7-8-14(18)25-13)23(17)9-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3
InChIKeyXZOWSIGWQAERRS-UHFFFAOYSA-N
XLogP4.33
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole (CID 56777839) is 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(CSc2nnc(-c3ccc(Br)o3)n2Cc2ccccc2)o1.
What is the InChIKey of 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is XZOWSIGWQAERRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5O2S/c1-11-19-20-15(24-11)10-26-17-22-21-16(13-7-8-14(18)25-13)23(17)9-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3.
What are the key properties of 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 432.30 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 56777839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).