2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(5-methyltetrazol-1-yl)phenyl]acetamide

C18H19N9OS — CID 55676880

IUPAC2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(5-methyltetrazol-1-yl)phenyl]acetamide
SMILESCSc1nc2nc(C)c(CC(=O)Nc3cccc(-n4nnnc4C)c3)c(C)n2n1
InChIInChI=1S/C18H19N9OS/c1-10-15(11(2)26-17(19-10)21-18(23-26)29-4)9-16(28)20-13-6-5-7-14(8-13)27-12(3)22-24-25-27/h5-8H,9H2,1-4H3,(H,20,28)
InChIKeyRBXHWPSXLBCPRH-UHFFFAOYSA-N
MW409.48 g/mol
LogP1.93
Rot. Bonds5

About 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(5-methyltetrazol-1-yl)phenyl]acetamide

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(5-methyltetrazol-1-yl)phenyl]acetamide (PubChem CID 55676880) has the molecular formula C18H19N9OS and a molecular weight of 409.48 g/mol. Its IUPAC name is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(5-methyltetrazol-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(5-methyltetrazol-1-yl)phenyl]acetamide
PubChem CID55676880
Molecular FormulaC18H19N9OS
Molecular Weight409.48 g/mol
Exact Mass409.14
IUPAC Name2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(5-methyltetrazol-1-yl)phenyl]acetamide
SMILESCSc1nc2nc(C)c(CC(=O)Nc3cccc(-n4nnnc4C)c3)c(C)n2n1
InChIInChI=1S/C18H19N9OS/c1-10-15(11(2)26-17(19-10)21-18(23-26)29-4)9-16(28)20-13-6-5-7-14(8-13)27-12(3)22-24-25-27/h5-8H,9H2,1-4H3,(H,20,28)
InChIKeyRBXHWPSXLBCPRH-UHFFFAOYSA-N
XLogP1.93
TPSA115.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3,4-dimethylphenyl)acetamide
CID 9043043
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(piperidin-1-ylmethyl)phenyl]acetamide
CID 55654646
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 55796564
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-pyridin-2-ylacetamide
CID 18162398
N-(3-chloro-2-methylphenyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 17498993
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,5-dimethylphenyl)acetamide
CID 9042609
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]acetamide
CID 55697929
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,4,6-trimethyl-3-pyridinyl)acetamide
CID 78837351
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]acetamide
CID 43071065
N-(5-chloro-2-methylphenyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 9046544
N-(2,5-dichlorophenyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 17498674
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-fluoro-5-methylphenyl)acetamide
CID 9455228

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(5-methyltetrazol-1-yl)phenyl]acetamide?
The IUPAC name of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(5-methyltetrazol-1-yl)phenyl]acetamide (CID 55676880) is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(5-methyltetrazol-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(5-methyltetrazol-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(5-methyltetrazol-1-yl)phenyl]acetamide is CSc1nc2nc(C)c(CC(=O)Nc3cccc(-n4nnnc4C)c3)c(C)n2n1.
What is the InChIKey of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(5-methyltetrazol-1-yl)phenyl]acetamide?
The InChIKey is RBXHWPSXLBCPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N9OS/c1-10-15(11(2)26-17(19-10)21-18(23-26)29-4)9-16(28)20-13-6-5-7-14(8-13)27-12(3)22-24-25-27/h5-8H,9H2,1-4H3,(H,20,28).
What are the key properties of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(5-methyltetrazol-1-yl)phenyl]acetamide?
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(5-methyltetrazol-1-yl)phenyl]acetamide has a molecular weight of 409.48 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(5-methyltetrazol-1-yl)phenyl]acetamide is sourced from PubChem (CID 55676880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).