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

C15H14BrN5OS2 — CID 40930755

IUPAC2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESNn1c(SCC(=O)NCc2cccs2)nnc1-c1ccccc1Br
InChIInChI=1S/C15H14BrN5OS2/c16-12-6-2-1-5-11(12)14-19-20-15(21(14)17)24-9-13(22)18-8-10-4-3-7-23-10/h1-7H,8-9,17H2,(H,18,22)
InChIKeyAEIOVBCJWJTWIJ-UHFFFAOYSA-N
MW424.35 g/mol
LogP2.89
Rot. Bonds6

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

2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 40930755) has the molecular formula C15H14BrN5OS2 and a molecular weight of 424.35 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID40930755
Molecular FormulaC15H14BrN5OS2
Molecular Weight424.35 g/mol
Exact Mass422.98
IUPAC Name2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESNn1c(SCC(=O)NCc2cccs2)nnc1-c1ccccc1Br
InChIInChI=1S/C15H14BrN5OS2/c16-12-6-2-1-5-11(12)14-19-20-15(21(14)17)24-9-13(22)18-8-10-4-3-7-23-10/h1-7H,8-9,17H2,(H,18,22)
InChIKeyAEIOVBCJWJTWIJ-UHFFFAOYSA-N
XLogP2.89
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 28601650
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7358950
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 35949812
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 40930902
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 33327168
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 7515667
3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 17047486
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 41422213
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 40930891
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 8939410
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3214391
2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 23800721

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (CID 40930755) is 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is Nn1c(SCC(=O)NCc2cccs2)nnc1-c1ccccc1Br.
What is the InChIKey of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is AEIOVBCJWJTWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5OS2/c16-12-6-2-1-5-11(12)14-19-20-15(21(14)17)24-9-13(22)18-8-10-4-3-7-23-10/h1-7H,8-9,17H2,(H,18,22).
What are the key properties of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 424.35 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 40930755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).