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

C17H18FN5O2S — CID 55796564

IUPAC2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-fluoro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cc2c(C)nc3nc(SC)nn3c2C)cc1F
InChIInChI=1S/C17H18FN5O2S/c1-9-12(10(2)23-16(19-9)21-17(22-23)26-4)8-15(24)20-11-5-6-14(25-3)13(18)7-11/h5-7H,8H2,1-4H3,(H,20,24)
InChIKeyJHHAFCFJLFUCGS-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.79
Rot. Bonds5

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

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-fluoro-4-methoxyphenyl)acetamide (PubChem CID 55796564) has the molecular formula C17H18FN5O2S and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-fluoro-4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-fluoro-4-methoxyphenyl)acetamide
PubChem CID55796564
Molecular FormulaC17H18FN5O2S
Molecular Weight375.43 g/mol
Exact Mass375.12
IUPAC Name2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-fluoro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cc2c(C)nc3nc(SC)nn3c2C)cc1F
InChIInChI=1S/C17H18FN5O2S/c1-9-12(10(2)23-16(19-9)21-17(22-23)26-4)8-15(24)20-11-5-6-14(25-3)13(18)7-11/h5-7H,8H2,1-4H3,(H,20,24)
InChIKeyJHHAFCFJLFUCGS-UHFFFAOYSA-N
XLogP2.79
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
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-fluoro-5-methylphenyl)acetamide
CID 9455228
N-(2,5-dichlorophenyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 17498674
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-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-ethoxy-3-methoxybenzohydrazide
CID 26784318
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-(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-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 17471787
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
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-pyridin-2-ylacetamide
CID 18162398
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

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-fluoro-4-methoxyphenyl)acetamide?
The IUPAC name of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-fluoro-4-methoxyphenyl)acetamide (CID 55796564) is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)acetamide?
The canonical SMILES for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-fluoro-4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cc2c(C)nc3nc(SC)nn3c2C)cc1F.
What is the InChIKey of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-fluoro-4-methoxyphenyl)acetamide?
The InChIKey is JHHAFCFJLFUCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O2S/c1-9-12(10(2)23-16(19-9)21-17(22-23)26-4)8-15(24)20-11-5-6-14(25-3)13(18)7-11/h5-7H,8H2,1-4H3,(H,20,24).
What are the key properties of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-fluoro-4-methoxyphenyl)acetamide?
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-fluoro-4-methoxyphenyl)acetamide has a molecular weight of 375.43 g/mol, XLogP of 2.79, 5 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-fluoro-4-methoxyphenyl)acetamide is sourced from PubChem (CID 55796564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).