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

C21H25N5O2S — CID 22422936

IUPAC2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1nc2nc(SCC(=O)NCC3CCCO3)nn2c(C)c1Cc1ccccc1
InChIInChI=1S/C21H25N5O2S/c1-14-18(11-16-7-4-3-5-8-16)15(2)26-20(23-14)24-21(25-26)29-13-19(27)22-12-17-9-6-10-28-17/h3-5,7-8,17H,6,9-13H2,1-2H3,(H,22,27)
InChIKeyFFYQBRNRCIRBTF-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.72
Rot. Bonds7

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

2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 22422936) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID22422936
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1nc2nc(SCC(=O)NCC3CCCO3)nn2c(C)c1Cc1ccccc1
InChIInChI=1S/C21H25N5O2S/c1-14-18(11-16-7-4-3-5-8-16)15(2)26-20(23-14)24-21(25-26)29-13-19(27)22-12-17-9-6-10-28-17/h3-5,7-8,17H,6,9-13H2,1-2H3,(H,22,27)
InChIKeyFFYQBRNRCIRBTF-UHFFFAOYSA-N
XLogP2.72
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 22422936) is 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is Cc1nc2nc(SCC(=O)NCC3CCCO3)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-(oxolan-2-ylmethyl)acetamide?
The InChIKey is FFYQBRNRCIRBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-14-18(11-16-7-4-3-5-8-16)15(2)26-20(23-14)24-21(25-26)29-13-19(27)22-12-17-9-6-10-28-17/h3-5,7-8,17H,6,9-13H2,1-2H3,(H,22,27).
What are the key properties of 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 411.53 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 22422936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).