2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide

C13H13BrN8OS — CID 4911628

IUPAC2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide
SMILESCc1cc(-c2nnc(SCC(=O)Nc3ccc(Br)cn3)n2N)n[nH]1
InChIInChI=1S/C13H13BrN8OS/c1-7-4-9(19-18-7)12-20-21-13(22(12)15)24-6-11(23)17-10-3-2-8(14)5-16-10/h2-5H,6,15H2,1H3,(H,18,19)(H,16,17,23)
InChIKeyXGSYLNSNPDTWDD-UHFFFAOYSA-N
MW409.27 g/mol
LogP1.58
Rot. Bonds5

About 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide

2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide (PubChem CID 4911628) has the molecular formula C13H13BrN8OS and a molecular weight of 409.27 g/mol. Its IUPAC name is 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide
PubChem CID4911628
Molecular FormulaC13H13BrN8OS
Molecular Weight409.27 g/mol
Exact Mass408.01
IUPAC Name2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide
SMILESCc1cc(-c2nnc(SCC(=O)Nc3ccc(Br)cn3)n2N)n[nH]1
InChIInChI=1S/C13H13BrN8OS/c1-7-4-9(19-18-7)12-20-21-13(22(12)15)24-6-11(23)17-10-3-2-8(14)5-16-10/h2-5H,6,15H2,1H3,(H,18,19)(H,16,17,23)
InChIKeyXGSYLNSNPDTWDD-UHFFFAOYSA-N
XLogP1.58
TPSA127.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 4903289
2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 4975045
2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 4909434
N-(5-bromo-2-pyridinyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730184
2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
CID 4909725
N-(5-bromo-2-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 36594724
N-(5-bromo-2-pyridinyl)-2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19718245
2-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide
CID 19725300
N-(5-bromo-2-pyridinyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 5027984
N-(5-bromo-2-pyridinyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135448860
2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 7579785
N-(5-bromo-2-pyridinyl)-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301531

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide (CID 4911628) is 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide is Cc1cc(-c2nnc(SCC(=O)Nc3ccc(Br)cn3)n2N)n[nH]1.
What is the InChIKey of 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide?
The InChIKey is XGSYLNSNPDTWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN8OS/c1-7-4-9(19-18-7)12-20-21-13(22(12)15)24-6-11(23)17-10-3-2-8(14)5-16-10/h2-5H,6,15H2,1H3,(H,18,19)(H,16,17,23).
What are the key properties of 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide?
2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide has a molecular weight of 409.27 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide is sourced from PubChem (CID 4911628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).