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

C17H19N5OS — CID 17462742

IUPACN-[(2,4-dimethylphenyl)methyl]-N-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
SMILESCc1ccc(CN(C)C(=O)CSc2nc3ncccn3n2)c(C)c1
InChIInChI=1S/C17H19N5OS/c1-12-5-6-14(13(2)9-12)10-21(3)15(23)11-24-17-19-16-18-7-4-8-22(16)20-17/h4-9H,10-11H2,1-3H3
InChIKeyFYHRMUHNLIXMFB-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.49
Rot. Bonds5

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

N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide (PubChem CID 17462742) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)methyl]-N-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
PubChem CID17462742
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC NameN-[(2,4-dimethylphenyl)methyl]-N-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
SMILESCc1ccc(CN(C)C(=O)CSc2nc3ncccn3n2)c(C)c1
InChIInChI=1S/C17H19N5OS/c1-12-5-6-14(13(2)9-12)10-21(3)15(23)11-24-17-19-16-18-7-4-8-22(16)20-17/h4-9H,10-11H2,1-3H3
InChIKeyFYHRMUHNLIXMFB-UHFFFAOYSA-N
XLogP2.49
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide?
The IUPAC name of N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide (CID 17462742) is N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide?
The canonical SMILES for N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide is Cc1ccc(CN(C)C(=O)CSc2nc3ncccn3n2)c(C)c1.
What is the InChIKey of N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide?
The InChIKey is FYHRMUHNLIXMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-12-5-6-14(13(2)9-12)10-21(3)15(23)11-24-17-19-16-18-7-4-8-22(16)20-17/h4-9H,10-11H2,1-3H3.
What are the key properties of N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide?
N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide has a molecular weight of 341.44 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide is sourced from PubChem (CID 17462742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).