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

C23H22ClN5OS — CID 15987951

IUPAC2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
SMILESCc1nc2nc(SCC(=O)NCc3ccccc3Cl)nn2c(C)c1Cc1ccccc1
InChIInChI=1S/C23H22ClN5OS/c1-15-19(12-17-8-4-3-5-9-17)16(2)29-22(26-15)27-23(28-29)31-14-21(30)25-13-18-10-6-7-11-20(18)24/h3-11H,12-14H2,1-2H3,(H,25,30)
InChIKeyVOJJOZUOJKXENQ-UHFFFAOYSA-N
MW451.98 g/mol
LogP4.39
Rot. Bonds7

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

2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide (PubChem CID 15987951) has the molecular formula C23H22ClN5OS and a molecular weight of 451.98 g/mol. Its IUPAC name is 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
PubChem CID15987951
Molecular FormulaC23H22ClN5OS
Molecular Weight451.98 g/mol
Exact Mass451.12
IUPAC Name2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
SMILESCc1nc2nc(SCC(=O)NCc3ccccc3Cl)nn2c(C)c1Cc1ccccc1
InChIInChI=1S/C23H22ClN5OS/c1-15-19(12-17-8-4-3-5-9-17)16(2)29-22(26-15)27-23(28-29)31-14-21(30)25-13-18-10-6-7-11-20(18)24/h3-11H,12-14H2,1-2H3,(H,25,30)
InChIKeyVOJJOZUOJKXENQ-UHFFFAOYSA-N
XLogP4.39
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide (CID 15987951) is 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide is Cc1nc2nc(SCC(=O)NCc3ccccc3Cl)nn2c(C)c1Cc1ccccc1.
What is the InChIKey of 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide?
The InChIKey is VOJJOZUOJKXENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5OS/c1-15-19(12-17-8-4-3-5-9-17)16(2)29-22(26-15)27-23(28-29)31-14-21(30)25-13-18-10-6-7-11-20(18)24/h3-11H,12-14H2,1-2H3,(H,25,30).
What are the key properties of 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide?
2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide has a molecular weight of 451.98 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 15987951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).