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

C23H28ClN5OS — CID 3622435

IUPAC2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
SMILESCc1nc2nc(SCC(=O)NC3CCC(C)CC3)nn2c(C)c1Cc1ccccc1Cl
InChIInChI=1S/C23H28ClN5OS/c1-14-8-10-18(11-9-14)26-21(30)13-31-23-27-22-25-15(2)19(16(3)29(22)28-23)12-17-6-4-5-7-20(17)24/h4-7,14,18H,8-13H2,1-3H3,(H,26,30)
InChIKeyJCBNKBSDGAUOOH-UHFFFAOYSA-N
MW458.03 g/mol
LogP4.77
Rot. Bonds6

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

2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide (PubChem CID 3622435) has the molecular formula C23H28ClN5OS and a molecular weight of 458.03 g/mol. Its IUPAC name is 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
PubChem CID3622435
Molecular FormulaC23H28ClN5OS
Molecular Weight458.03 g/mol
Exact Mass457.17
IUPAC Name2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
SMILESCc1nc2nc(SCC(=O)NC3CCC(C)CC3)nn2c(C)c1Cc1ccccc1Cl
InChIInChI=1S/C23H28ClN5OS/c1-14-8-10-18(11-9-14)26-21(30)13-31-23-27-22-25-15(2)19(16(3)29(22)28-23)12-17-6-4-5-7-20(17)24/h4-7,14,18H,8-13H2,1-3H3,(H,26,30)
InChIKeyJCBNKBSDGAUOOH-UHFFFAOYSA-N
XLogP4.77
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.03
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide?
The IUPAC name of 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide (CID 3622435) is 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide is Cc1nc2nc(SCC(=O)NC3CCC(C)CC3)nn2c(C)c1Cc1ccccc1Cl.
What is the InChIKey of 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide?
The InChIKey is JCBNKBSDGAUOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5OS/c1-14-8-10-18(11-9-14)26-21(30)13-31-23-27-22-25-15(2)19(16(3)29(22)28-23)12-17-6-4-5-7-20(17)24/h4-7,14,18H,8-13H2,1-3H3,(H,26,30).
What are the key properties of 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide?
2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide has a molecular weight of 458.03 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide is sourced from PubChem (CID 3622435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).