2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C13H13N7O2S — CID 2508890

IUPAC2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nnc(-c3cccnc3)n2N)no1
InChIInChI=1S/C13H13N7O2S/c1-8-5-10(19-22-8)16-11(21)7-23-13-18-17-12(20(13)14)9-3-2-4-15-6-9/h2-6H,7,14H2,1H3,(H,16,19,21)
InChIKeyLKCAPSFACFNBAW-UHFFFAOYSA-N
MW331.36 g/mol
LogP1.08
Rot. Bonds5

About 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 2508890) has the molecular formula C13H13N7O2S and a molecular weight of 331.36 g/mol. Its IUPAC name is 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID2508890
Molecular FormulaC13H13N7O2S
Molecular Weight331.36 g/mol
Exact Mass331.09
IUPAC Name2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nnc(-c3cccnc3)n2N)no1
InChIInChI=1S/C13H13N7O2S/c1-8-5-10(19-22-8)16-11(21)7-23-13-18-17-12(20(13)14)9-3-2-4-15-6-9/h2-6H,7,14H2,1H3,(H,16,19,21)
InChIKeyLKCAPSFACFNBAW-UHFFFAOYSA-N
XLogP1.08
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(5-methyl-1,2-oxazol-3-yl)-2-({1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}sulfanyl)acetamide
CID 1173303
2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)-N-(5-methylisoxazol-3-yl)acetamide
CID 2241109
N-(5-Methyl-isoxazol-3-yl)-2-(4-methyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 650567
2-(4-Butyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 653597
2-[5-Benzyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 653987
2-(4-Ethyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 855630
2-[4-(2-Methoxy-ethyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 2686703
2-((5-((1-methyl-1H-pyrrol-2-yl)methyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide
CID 3244581
N-(5-methyl-3-isoxazolyl)-2-[[3-(3-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio]acetamide
CID 5310005
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2086177
N-(5-Methyl-isoxazol-3-yl)-2-(4-methyl-5-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 2507501
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2564215

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 2508890) is 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nnc(-c3cccnc3)n2N)no1.
What is the InChIKey of 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is LKCAPSFACFNBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7O2S/c1-8-5-10(19-22-8)16-11(21)7-23-13-18-17-12(20(13)14)9-3-2-4-15-6-9/h2-6H,7,14H2,1H3,(H,16,19,21).
What are the key properties of 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 331.36 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 2508890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).