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

C15H23N5O2S — CID 18164307

IUPAC2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-ethoxypropyl)acetamide
SMILESCCOCCCNC(=O)Cc1c(C)nc2nc(SC)nn2c1C
InChIInChI=1S/C15H23N5O2S/c1-5-22-8-6-7-16-13(21)9-12-10(2)17-14-18-15(23-4)19-20(14)11(12)3/h5-9H2,1-4H3,(H,16,21)
InChIKeyHFNRRQLGJRSVHG-UHFFFAOYSA-N
MW337.45 g/mol
LogP1.55
Rot. Bonds8

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

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-ethoxypropyl)acetamide (PubChem CID 18164307) has the molecular formula C15H23N5O2S and a molecular weight of 337.45 g/mol. Its IUPAC name is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-ethoxypropyl)acetamide.

Molecular Properties

Compound Name2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-ethoxypropyl)acetamide
PubChem CID18164307
Molecular FormulaC15H23N5O2S
Molecular Weight337.45 g/mol
Exact Mass337.16
IUPAC Name2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-ethoxypropyl)acetamide
SMILESCCOCCCNC(=O)Cc1c(C)nc2nc(SC)nn2c1C
InChIInChI=1S/C15H23N5O2S/c1-5-22-8-6-7-16-13(21)9-12-10(2)17-14-18-15(23-4)19-20(14)11(12)3/h5-9H2,1-4H3,(H,16,21)
InChIKeyHFNRRQLGJRSVHG-UHFFFAOYSA-N
XLogP1.55
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-phenylpropyl)acetamide
CID 27826614
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 17471787
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-pentan-3-ylacetamide
CID 17411353
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-indol-1-ylpropyl)acetamide
CID 24644256
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 18163575
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 32606754
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 92823574
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-(2,5-dimethylphenyl)acetamide
CID 9042609
N-[(2,5-dimethoxyphenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 33103867
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
N'-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-ethoxy-3-methoxybenzohydrazide
CID 26784318

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-ethoxypropyl)acetamide?
The IUPAC name of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-ethoxypropyl)acetamide (CID 18164307) is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-ethoxypropyl)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-ethoxypropyl)acetamide?
The canonical SMILES for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-ethoxypropyl)acetamide is CCOCCCNC(=O)Cc1c(C)nc2nc(SC)nn2c1C.
What is the InChIKey of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-ethoxypropyl)acetamide?
The InChIKey is HFNRRQLGJRSVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2S/c1-5-22-8-6-7-16-13(21)9-12-10(2)17-14-18-15(23-4)19-20(14)11(12)3/h5-9H2,1-4H3,(H,16,21).
What are the key properties of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-ethoxypropyl)acetamide?
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-ethoxypropyl)acetamide has a molecular weight of 337.45 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-ethoxypropyl)acetamide is sourced from PubChem (CID 18164307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).