N-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-2,2-dimethylpropanamide

C14H19N5O2S — CID 2562156

IUPACN-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-2,2-dimethylpropanamide
SMILESCc1cc(C)n2c(SCC(=O)NC(=O)C(C)(C)C)nnc2n1
InChIInChI=1S/C14H19N5O2S/c1-8-6-9(2)19-12(15-8)17-18-13(19)22-7-10(20)16-11(21)14(3,4)5/h6H,7H2,1-5H3,(H,16,20,21)
InChIKeyRJOCXYCMNXWGCG-UHFFFAOYSA-N
MW321.41 g/mol
LogP1.52
Rot. Bonds3

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

N-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-2,2-dimethylpropanamide (PubChem CID 2562156) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is N-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-2,2-dimethylpropanamide
PubChem CID2562156
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC NameN-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-2,2-dimethylpropanamide
SMILESCc1cc(C)n2c(SCC(=O)NC(=O)C(C)(C)C)nnc2n1
InChIInChI=1S/C14H19N5O2S/c1-8-6-9(2)19-12(15-8)17-18-13(19)22-7-10(20)16-11(21)14(3,4)5/h6H,7H2,1-5H3,(H,16,20,21)
InChIKeyRJOCXYCMNXWGCG-UHFFFAOYSA-N
XLogP1.52
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-2,2-dimethylpropanamide (CID 2562156) is N-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-2,2-dimethylpropanamide is Cc1cc(C)n2c(SCC(=O)NC(=O)C(C)(C)C)nnc2n1.
What is the InChIKey of N-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-2,2-dimethylpropanamide?
The InChIKey is RJOCXYCMNXWGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S/c1-8-6-9(2)19-12(15-8)17-18-13(19)22-7-10(20)16-11(21)14(3,4)5/h6H,7H2,1-5H3,(H,16,20,21).
What are the key properties of N-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-2,2-dimethylpropanamide?
N-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-2,2-dimethylpropanamide has a molecular weight of 321.41 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 2562156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).