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

C20H25N5O2S — CID 55867452

IUPAC2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCCCCc1c(C)nc2nc(SCC(=O)Nc3cccc(OC)c3)nn2c1C
InChIInChI=1S/C20H25N5O2S/c1-5-6-10-17-13(2)21-19-23-20(24-25(19)14(17)3)28-12-18(26)22-15-8-7-9-16(11-15)27-4/h7-9,11H,5-6,10,12H2,1-4H3,(H,22,26)
InChIKeyWUZNCFLPSXUUBM-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.82
Rot. Bonds8

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

2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 55867452) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
PubChem CID55867452
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCCCCc1c(C)nc2nc(SCC(=O)Nc3cccc(OC)c3)nn2c1C
InChIInChI=1S/C20H25N5O2S/c1-5-6-10-17-13(2)21-19-23-20(24-25(19)14(17)3)28-12-18(26)22-15-8-7-9-16(11-15)27-4/h7-9,11H,5-6,10,12H2,1-4H3,(H,22,26)
InChIKeyWUZNCFLPSXUUBM-UHFFFAOYSA-N
XLogP3.82
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 60518082
2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 4055394
2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 55866167
2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 4606185
2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
CID 4077165
2-[5,7-dimethyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-methoxyphenyl)acetamide
CID 50750226
N-(3-chlorophenyl)-2-[[5,7-dimethyl-6-[(2,4,6-trimethylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
CID 4282166
2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 4533553
2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4060915
2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 4148721
2-[[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 4571795
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 40689167

Frequently Asked Questions

What is the IUPAC name of 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 55867452) is 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide is CCCCc1c(C)nc2nc(SCC(=O)Nc3cccc(OC)c3)nn2c1C.
What is the InChIKey of 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is WUZNCFLPSXUUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-5-6-10-17-13(2)21-19-23-20(24-25(19)14(17)3)28-12-18(26)22-15-8-7-9-16(11-15)27-4/h7-9,11H,5-6,10,12H2,1-4H3,(H,22,26).
What are the key properties of 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 399.52 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 55867452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).