2-[[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide

C26H29N5O2S — CID 4571795

IUPAC2-[[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc3nc(C)c(Cc4cc(C)ccc4C)c(C)n3n2)cc1
InChIInChI=1S/C26H29N5O2S/c1-6-33-22-11-9-21(10-12-22)28-24(32)15-34-26-29-25-27-18(4)23(19(5)31(25)30-26)14-20-13-16(2)7-8-17(20)3/h7-13H,6,14-15H2,1-5H3,(H,28,32)
InChIKeyHBMIXFYTWNUNMR-UHFFFAOYSA-N
MW475.62 g/mol
LogP5.08
Rot. Bonds8

About 2-[[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide

2-[[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 4571795) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is 2-[[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
PubChem CID4571795
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name2-[[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc3nc(C)c(Cc4cc(C)ccc4C)c(C)n3n2)cc1
InChIInChI=1S/C26H29N5O2S/c1-6-33-22-11-9-21(10-12-22)28-24(32)15-34-26-29-25-27-18(4)23(19(5)31(25)30-26)14-20-13-16(2)7-8-17(20)3/h7-13H,6,14-15H2,1-5H3,(H,28,32)
InChIKeyHBMIXFYTWNUNMR-UHFFFAOYSA-N
XLogP5.08
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.62
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide with MolForge

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Related Compounds

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-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-[(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-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 4055394
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-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 5059571
2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 4072420
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
N-(4-bromophenyl)-2-[[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
CID 5059563
2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[2-[[2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetyl]amino]phenyl]acetamide
CID 46846221
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 51295859
2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 55867452

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 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) is 2-[[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSc2nc3nc(C)c(Cc4cc(C)ccc4C)c(C)n3n2)cc1.
What is the InChIKey of 2-[[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is HBMIXFYTWNUNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-6-33-22-11-9-21(10-12-22)28-24(32)15-34-26-29-25-27-18(4)23(19(5)31(25)30-26)14-20-13-16(2)7-8-17(20)3/h7-13H,6,14-15H2,1-5H3,(H,28,32).
What are the key properties of 2-[[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
2-[[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 475.62 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 4571795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).