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

C23H23N5OS — CID 4072426

IUPACN-benzyl-2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1nc2nc(SCC(=O)NCc3ccccc3)nn2c(C)c1Cc1ccccc1
InChIInChI=1S/C23H23N5OS/c1-16-20(13-18-9-5-3-6-10-18)17(2)28-22(25-16)26-23(27-28)30-15-21(29)24-14-19-11-7-4-8-12-19/h3-12H,13-15H2,1-2H3,(H,24,29)
InChIKeyBAPBJWJNSJWNCA-UHFFFAOYSA-N
MW417.54 g/mol
LogP3.74
Rot. Bonds7

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

N-benzyl-2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 4072426) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is N-benzyl-2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID4072426
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC NameN-benzyl-2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1nc2nc(SCC(=O)NCc3ccccc3)nn2c(C)c1Cc1ccccc1
InChIInChI=1S/C23H23N5OS/c1-16-20(13-18-9-5-3-6-10-18)17(2)28-22(25-16)26-23(27-28)30-15-21(29)24-14-19-11-7-4-8-12-19/h3-12H,13-15H2,1-2H3,(H,24,29)
InChIKeyBAPBJWJNSJWNCA-UHFFFAOYSA-N
XLogP3.74
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide (CID 4072426) is N-benzyl-2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide is Cc1nc2nc(SCC(=O)NCc3ccccc3)nn2c(C)c1Cc1ccccc1.
What is the InChIKey of N-benzyl-2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is BAPBJWJNSJWNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-16-20(13-18-9-5-3-6-10-18)17(2)28-22(25-16)26-23(27-28)30-15-21(29)24-14-19-11-7-4-8-12-19/h3-12H,13-15H2,1-2H3,(H,24,29).
What are the key properties of N-benzyl-2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
N-benzyl-2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 417.54 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4072426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).