2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide

C13H11BrN6O2S — CID 135429264

IUPAC2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide
SMILESNc1cc(=O)[nH]c2nnc(SCC(=O)Nc3ccc(Br)cc3)n12
InChIInChI=1S/C13H11BrN6O2S/c14-7-1-3-8(4-2-7)16-11(22)6-23-13-19-18-12-17-10(21)5-9(15)20(12)13/h1-5H,6,15H2,(H,16,22)(H,17,18,21)
InChIKeyZZBYUAOBZQTGQU-UHFFFAOYSA-N
MW395.24 g/mol
LogP1.49
Rot. Bonds4

About 2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide

2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide (PubChem CID 135429264) has the molecular formula C13H11BrN6O2S and a molecular weight of 395.24 g/mol. Its IUPAC name is 2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide
PubChem CID135429264
Molecular FormulaC13H11BrN6O2S
Molecular Weight395.24 g/mol
Exact Mass393.98
IUPAC Name2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide
SMILESNc1cc(=O)[nH]c2nnc(SCC(=O)Nc3ccc(Br)cc3)n12
InChIInChI=1S/C13H11BrN6O2S/c14-7-1-3-8(4-2-7)16-11(22)6-23-13-19-18-12-17-10(21)5-9(15)20(12)13/h1-5H,6,15H2,(H,16,22)(H,17,18,21)
InChIKeyZZBYUAOBZQTGQU-UHFFFAOYSA-N
XLogP1.49
TPSA118.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N'-[2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-4-bromobenzohydrazide
CID 135429269
N-(4-bromophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135870187
N-(4-acetylphenyl)-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 136636987
N-(4-chlorophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135986186
2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 136636980
ethyl 2-[[2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 135429260
2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide
CID 38667290
N-(4-bromophenyl)-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 1376031
2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetonitrile
CID 135498159
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide
CID 7732256
N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4295958
N-(2,4-dimethylphenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135954256

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide?
The IUPAC name of 2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide (CID 135429264) is 2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide.
What is the SMILES notation for 2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide?
The canonical SMILES for 2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide is Nc1cc(=O)[nH]c2nnc(SCC(=O)Nc3ccc(Br)cc3)n12.
What is the InChIKey of 2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide?
The InChIKey is ZZBYUAOBZQTGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN6O2S/c14-7-1-3-8(4-2-7)16-11(22)6-23-13-19-18-12-17-10(21)5-9(15)20(12)13/h1-5H,6,15H2,(H,16,22)(H,17,18,21).
What are the key properties of 2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide?
2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide has a molecular weight of 395.24 g/mol, XLogP of 1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 135429264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).