N-[2-(cyanomethylsulfanyl)phenyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide

C15H12N6OS2 — CID 41351979

IUPACN-[2-(cyanomethylsulfanyl)phenyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
SMILESN#CCSc1ccccc1NC(=O)CSc1nc2ncccn2n1
InChIInChI=1S/C15H12N6OS2/c16-6-9-23-12-5-2-1-4-11(12)18-13(22)10-24-15-19-14-17-7-3-8-21(14)20-15/h1-5,7-8H,9-10H2,(H,18,22)
InChIKeyRVESZSPHODRSQK-UHFFFAOYSA-N
MW356.44 g/mol
LogP2.47
Rot. Bonds6

About N-[2-(cyanomethylsulfanyl)phenyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide

N-[2-(cyanomethylsulfanyl)phenyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide (PubChem CID 41351979) has the molecular formula C15H12N6OS2 and a molecular weight of 356.44 g/mol. Its IUPAC name is N-[2-(cyanomethylsulfanyl)phenyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylsulfanyl)phenyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
PubChem CID41351979
Molecular FormulaC15H12N6OS2
Molecular Weight356.44 g/mol
Exact Mass356.05
IUPAC NameN-[2-(cyanomethylsulfanyl)phenyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
SMILESN#CCSc1ccccc1NC(=O)CSc1nc2ncccn2n1
InChIInChI=1S/C15H12N6OS2/c16-6-9-23-12-5-2-1-4-11(12)18-13(22)10-24-15-19-14-17-7-3-8-21(14)20-15/h1-5,7-8H,9-10H2,(H,18,22)
InChIKeyRVESZSPHODRSQK-UHFFFAOYSA-N
XLogP2.47
TPSA95.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 37196904
N-(4-chlorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 41351214
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 7704690
N-(4-bromo-2-fluorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 17424076
N-(5-fluoro-2-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 18130890
N-(4-cyano-1-phenylpyrazol-5-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 47773911
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 30009006
N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7484459
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4798287
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 9144056
N-(2-methoxy-5-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 46672655
N-(4-morpholin-4-ylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 18130886

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide?
The IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide (CID 41351979) is N-[2-(cyanomethylsulfanyl)phenyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-[2-(cyanomethylsulfanyl)phenyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide?
The canonical SMILES for N-[2-(cyanomethylsulfanyl)phenyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide is N#CCSc1ccccc1NC(=O)CSc1nc2ncccn2n1.
What is the InChIKey of N-[2-(cyanomethylsulfanyl)phenyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide?
The InChIKey is RVESZSPHODRSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6OS2/c16-6-9-23-12-5-2-1-4-11(12)18-13(22)10-24-15-19-14-17-7-3-8-21(14)20-15/h1-5,7-8H,9-10H2,(H,18,22).
What are the key properties of N-[2-(cyanomethylsulfanyl)phenyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide?
N-[2-(cyanomethylsulfanyl)phenyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide has a molecular weight of 356.44 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylsulfanyl)phenyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide is sourced from PubChem (CID 41351979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).