N-benzyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide

C24H25N5OS — CID 4882757

IUPACN-benzyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCc1cc(C)n2c(SCC(=O)N(CCc3ccccc3)Cc3ccccc3)nnc2n1
InChIInChI=1S/C24H25N5OS/c1-18-15-19(2)29-23(25-18)26-27-24(29)31-17-22(30)28(16-21-11-7-4-8-12-21)14-13-20-9-5-3-6-10-20/h3-12,15H,13-14,16-17H2,1-2H3
InChIKeyXEELCHZLJPVYPM-UHFFFAOYSA-N
MW431.57 g/mol
LogP4.10
Rot. Bonds8

About N-benzyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide

N-benzyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 4882757) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is N-benzyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID4882757
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC NameN-benzyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCc1cc(C)n2c(SCC(=O)N(CCc3ccccc3)Cc3ccccc3)nnc2n1
InChIInChI=1S/C24H25N5OS/c1-18-15-19(2)29-23(25-18)26-27-24(29)31-17-22(30)28(16-21-11-7-4-8-12-21)14-13-20-9-5-3-6-10-20/h3-12,15H,13-14,16-17H2,1-2H3
InChIKeyXEELCHZLJPVYPM-UHFFFAOYSA-N
XLogP4.10
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of N-benzyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide (CID 4882757) is N-benzyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide is Cc1cc(C)n2c(SCC(=O)N(CCc3ccccc3)Cc3ccccc3)nnc2n1.
What is the InChIKey of N-benzyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is XEELCHZLJPVYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-18-15-19(2)29-23(25-18)26-27-24(29)31-17-22(30)28(16-21-11-7-4-8-12-21)14-13-20-9-5-3-6-10-20/h3-12,15H,13-14,16-17H2,1-2H3.
What are the key properties of N-benzyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
N-benzyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 431.57 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 4882757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).