2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide

C17H17BrN6O2S2 — CID 28601650

IUPAC2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
SMILESNn1c(SCC(=O)NC(=O)NCCc2cccs2)nnc1-c1ccccc1Br
InChIInChI=1S/C17H17BrN6O2S2/c18-13-6-2-1-5-12(13)15-22-23-17(24(15)19)28-10-14(25)21-16(26)20-8-7-11-4-3-9-27-11/h1-6,9H,7-8,10,19H2,(H2,20,21,25,26)
InChIKeyIGGBWOHJRCDUPP-UHFFFAOYSA-N
MW481.40 g/mol
LogP2.64
Rot. Bonds7

About 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide

2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide (PubChem CID 28601650) has the molecular formula C17H17BrN6O2S2 and a molecular weight of 481.40 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
PubChem CID28601650
Molecular FormulaC17H17BrN6O2S2
Molecular Weight481.40 g/mol
Exact Mass480.00
IUPAC Name2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
SMILESNn1c(SCC(=O)NC(=O)NCCc2cccs2)nnc1-c1ccccc1Br
InChIInChI=1S/C17H17BrN6O2S2/c18-13-6-2-1-5-12(13)15-22-23-17(24(15)19)28-10-14(25)21-16(26)20-8-7-11-4-3-9-27-11/h1-6,9H,7-8,10,19H2,(H2,20,21,25,26)
InChIKeyIGGBWOHJRCDUPP-UHFFFAOYSA-N
XLogP2.64
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 40930755
2-(2-bromophenyl)sulfanyl-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 36988394
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 28580813
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7358950
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 8939410
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 24501457
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 46821378
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 55384384
2-[[5-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 55384644
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 40930902
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 28594751
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 33327168

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide (CID 28601650) is 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide is Nn1c(SCC(=O)NC(=O)NCCc2cccs2)nnc1-c1ccccc1Br.
What is the InChIKey of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide?
The InChIKey is IGGBWOHJRCDUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN6O2S2/c18-13-6-2-1-5-12(13)15-22-23-17(24(15)19)28-10-14(25)21-16(26)20-8-7-11-4-3-9-27-11/h1-6,9H,7-8,10,19H2,(H2,20,21,25,26).
What are the key properties of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide?
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide has a molecular weight of 481.40 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide is sourced from PubChem (CID 28601650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).