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

C13H20N6OS — CID 3434907

IUPACN-[2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(C)n2nc(SCC(=O)NCCN(C)C)nc2n1
InChIInChI=1S/C13H20N6OS/c1-9-7-10(2)19-12(15-9)16-13(17-19)21-8-11(20)14-5-6-18(3)4/h7H,5-6,8H2,1-4H3,(H,14,20)
InChIKeyCXEWPBPYBYPTCD-UHFFFAOYSA-N
MW308.41 g/mol
LogP0.51
Rot. Bonds6

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

N-[2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 3434907) has the molecular formula C13H20N6OS and a molecular weight of 308.41 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID3434907
Molecular FormulaC13H20N6OS
Molecular Weight308.41 g/mol
Exact Mass308.14
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(C)n2nc(SCC(=O)NCCN(C)C)nc2n1
InChIInChI=1S/C13H20N6OS/c1-9-7-10(2)19-12(15-9)16-13(17-19)21-8-11(20)14-5-6-18(3)4/h7H,5-6,8H2,1-4H3,(H,14,20)
InChIKeyCXEWPBPYBYPTCD-UHFFFAOYSA-N
XLogP0.51
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide (CID 3434907) is N-[2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide is Cc1cc(C)n2nc(SCC(=O)NCCN(C)C)nc2n1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is CXEWPBPYBYPTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6OS/c1-9-7-10(2)19-12(15-9)16-13(17-19)21-8-11(20)14-5-6-18(3)4/h7H,5-6,8H2,1-4H3,(H,14,20).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
N-[2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 308.41 g/mol, XLogP of 0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3434907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).