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

C24H31N5OS — CID 3278868

IUPAC2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
SMILESCc1ccc(Cc2c(C)nc3nc(SCC(=O)NC4CCC(C)CC4)nn3c2C)cc1
InChIInChI=1S/C24H31N5OS/c1-15-5-9-19(10-6-15)13-21-17(3)25-23-27-24(28-29(23)18(21)4)31-14-22(30)26-20-11-7-16(2)8-12-20/h5-6,9-10,16,20H,7-8,11-14H2,1-4H3,(H,26,30)
InChIKeyKUTUOASIQNRKIW-UHFFFAOYSA-N
MW437.61 g/mol
LogP4.43
Rot. Bonds6

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

2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide (PubChem CID 3278868) has the molecular formula C24H31N5OS and a molecular weight of 437.61 g/mol. Its IUPAC name is 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
PubChem CID3278868
Molecular FormulaC24H31N5OS
Molecular Weight437.61 g/mol
Exact Mass437.22
IUPAC Name2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
SMILESCc1ccc(Cc2c(C)nc3nc(SCC(=O)NC4CCC(C)CC4)nn3c2C)cc1
InChIInChI=1S/C24H31N5OS/c1-15-5-9-19(10-6-15)13-21-17(3)25-23-27-24(28-29(23)18(21)4)31-14-22(30)26-20-11-7-16(2)8-12-20/h5-6,9-10,16,20H,7-8,11-14H2,1-4H3,(H,26,30)
InChIKeyKUTUOASIQNRKIW-UHFFFAOYSA-N
XLogP4.43
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide?
The IUPAC name of 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide (CID 3278868) is 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide is Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NC4CCC(C)CC4)nn3c2C)cc1.
What is the InChIKey of 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide?
The InChIKey is KUTUOASIQNRKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5OS/c1-15-5-9-19(10-6-15)13-21-17(3)25-23-27-24(28-29(23)18(21)4)31-14-22(30)26-20-11-7-16(2)8-12-20/h5-6,9-10,16,20H,7-8,11-14H2,1-4H3,(H,26,30).
What are the key properties of 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide?
2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide has a molecular weight of 437.61 g/mol, XLogP of 4.43, 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-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide is sourced from PubChem (CID 3278868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).