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

C24H24ClN5OS — CID 15987936

IUPACN-benzyl-2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methylacetamide
SMILESCc1nc2nc(SCC(=O)N(C)Cc3ccccc3)nn2c(C)c1Cc1ccccc1Cl
InChIInChI=1S/C24H24ClN5OS/c1-16-20(13-19-11-7-8-12-21(19)25)17(2)30-23(26-16)27-24(28-30)32-15-22(31)29(3)14-18-9-5-4-6-10-18/h4-12H,13-15H2,1-3H3
InChIKeyDJHLMEADDRHTSN-UHFFFAOYSA-N
MW466.01 g/mol
LogP4.74
Rot. Bonds7

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

N-benzyl-2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methylacetamide (PubChem CID 15987936) has the molecular formula C24H24ClN5OS and a molecular weight of 466.01 g/mol. Its IUPAC name is N-benzyl-2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methylacetamide
PubChem CID15987936
Molecular FormulaC24H24ClN5OS
Molecular Weight466.01 g/mol
Exact Mass465.14
IUPAC NameN-benzyl-2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methylacetamide
SMILESCc1nc2nc(SCC(=O)N(C)Cc3ccccc3)nn2c(C)c1Cc1ccccc1Cl
InChIInChI=1S/C24H24ClN5OS/c1-16-20(13-19-11-7-8-12-21(19)25)17(2)30-23(26-16)27-24(28-30)32-15-22(31)29(3)14-18-9-5-4-6-10-18/h4-12H,13-15H2,1-3H3
InChIKeyDJHLMEADDRHTSN-UHFFFAOYSA-N
XLogP4.74
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.01
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methylacetamide (CID 15987936) is N-benzyl-2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methylacetamide is Cc1nc2nc(SCC(=O)N(C)Cc3ccccc3)nn2c(C)c1Cc1ccccc1Cl.
What is the InChIKey of N-benzyl-2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methylacetamide?
The InChIKey is DJHLMEADDRHTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5OS/c1-16-20(13-19-11-7-8-12-21(19)25)17(2)30-23(26-16)27-24(28-30)32-15-22(31)29(3)14-18-9-5-4-6-10-18/h4-12H,13-15H2,1-3H3.
What are the key properties of N-benzyl-2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methylacetamide?
N-benzyl-2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methylacetamide has a molecular weight of 466.01 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 15987936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).