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

C25H27N5OS — CID 4533553

IUPAC2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1cccc(Cc2c(C)nc3nc(SCC(=O)Nc4ccc(C)c(C)c4)nn3c2C)c1
InChIInChI=1S/C25H27N5OS/c1-15-7-6-8-20(11-15)13-22-18(4)26-24-28-25(29-30(24)19(22)5)32-14-23(31)27-21-10-9-16(2)17(3)12-21/h6-12H,13-14H2,1-5H3,(H,27,31)
InChIKeyITFXCWPWVAOJPE-UHFFFAOYSA-N
MW445.59 g/mol
LogP4.99
Rot. Bonds6

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

2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 4533553) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
PubChem CID4533553
Molecular FormulaC25H27N5OS
Molecular Weight445.59 g/mol
Exact Mass445.19
IUPAC Name2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1cccc(Cc2c(C)nc3nc(SCC(=O)Nc4ccc(C)c(C)c4)nn3c2C)c1
InChIInChI=1S/C25H27N5OS/c1-15-7-6-8-20(11-15)13-22-18(4)26-24-28-25(29-30(24)19(22)5)32-14-23(31)27-21-10-9-16(2)17(3)12-21/h6-12H,13-14H2,1-5H3,(H,27,31)
InChIKeyITFXCWPWVAOJPE-UHFFFAOYSA-N
XLogP4.99
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide with MolForge

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Related Compounds

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-[[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-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
CID 4077165
N-cyclooctyl-2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
CID 22422886
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
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-(3,4-dimethylphenyl)acetamide
CID 9043043
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-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 4055394
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-[[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

Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 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) is 2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide is Cc1cccc(Cc2c(C)nc3nc(SCC(=O)Nc4ccc(C)c(C)c4)nn3c2C)c1.
What is the InChIKey of 2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is ITFXCWPWVAOJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5OS/c1-15-7-6-8-20(11-15)13-22-18(4)26-24-28-25(29-30(24)19(22)5)32-14-23(31)27-21-10-9-16(2)17(3)12-21/h6-12H,13-14H2,1-5H3,(H,27,31).
What are the key properties of 2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 445.59 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 4533553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).