2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromothiophen-2-yl)methyl]acetamide

C20H17BrN4O2S2 — CID 55593218

IUPAC2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromothiophen-2-yl)methyl]acetamide
SMILESO=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NCc1ccc(Br)s1
InChIInChI=1S/C20H17BrN4O2S2/c21-17-9-8-15(29-17)11-22-18(26)13-28-20-24-23-19(16-7-4-10-27-16)25(20)12-14-5-2-1-3-6-14/h1-10H,11-13H2,(H,22,26)
InChIKeyZGOPYPQVXWBKCV-UHFFFAOYSA-N
MW489.42 g/mol
LogP4.82
Rot. Bonds8

About 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromothiophen-2-yl)methyl]acetamide

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromothiophen-2-yl)methyl]acetamide (PubChem CID 55593218) has the molecular formula C20H17BrN4O2S2 and a molecular weight of 489.42 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromothiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromothiophen-2-yl)methyl]acetamide
PubChem CID55593218
Molecular FormulaC20H17BrN4O2S2
Molecular Weight489.42 g/mol
Exact Mass488.00
IUPAC Name2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromothiophen-2-yl)methyl]acetamide
SMILESO=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NCc1ccc(Br)s1
InChIInChI=1S/C20H17BrN4O2S2/c21-17-9-8-15(29-17)11-22-18(26)13-28-20-24-23-19(16-7-4-10-27-16)25(20)12-14-5-2-1-3-6-14/h1-10H,11-13H2,(H,22,26)
InChIKeyZGOPYPQVXWBKCV-UHFFFAOYSA-N
XLogP4.82
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2586100
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2586097
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2703811
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 112805247
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 2703782
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 55384384
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]acetamide
CID 55978263
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide
CID 31509597
4-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 4856676
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[4-(dimethylamino)phenyl]propyl]acetamide
CID 55619386
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 653463
N-[2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 33325875

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromothiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromothiophen-2-yl)methyl]acetamide (CID 55593218) is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromothiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromothiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromothiophen-2-yl)methyl]acetamide is O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NCc1ccc(Br)s1.
What is the InChIKey of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromothiophen-2-yl)methyl]acetamide?
The InChIKey is ZGOPYPQVXWBKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O2S2/c21-17-9-8-15(29-17)11-22-18(26)13-28-20-24-23-19(16-7-4-10-27-16)25(20)12-14-5-2-1-3-6-14/h1-10H,11-13H2,(H,22,26).
What are the key properties of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromothiophen-2-yl)methyl]acetamide?
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromothiophen-2-yl)methyl]acetamide has a molecular weight of 489.42 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromothiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 55593218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).