2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

C13H14N6OS2 — CID 655492

IUPAC2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1cc2nnc(SCC(=O)NCc3cccs3)n2c(N)n1
InChIInChI=1S/C13H14N6OS2/c1-8-5-10-17-18-13(19(10)12(14)16-8)22-7-11(20)15-6-9-3-2-4-21-9/h2-5H,6-7H2,1H3,(H2,14,16)(H,15,20)
InChIKeyPYKYOGUWDBLHID-UHFFFAOYSA-N
MW334.43 g/mol
LogP1.48
Rot. Bonds5

About 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 655492) has the molecular formula C13H14N6OS2 and a molecular weight of 334.43 g/mol. Its IUPAC name is 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID655492
Molecular FormulaC13H14N6OS2
Molecular Weight334.43 g/mol
Exact Mass334.07
IUPAC Name2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1cc2nnc(SCC(=O)NCc3cccs3)n2c(N)n1
InChIInChI=1S/C13H14N6OS2/c1-8-5-10-17-18-13(19(10)12(14)16-8)22-7-11(20)15-6-9-3-2-4-21-9/h2-5H,6-7H2,1H3,(H2,14,16)(H,15,20)
InChIKeyPYKYOGUWDBLHID-UHFFFAOYSA-N
XLogP1.48
TPSA98.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (CID 655492) is 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is Cc1cc2nnc(SCC(=O)NCc3cccs3)n2c(N)n1.
What is the InChIKey of 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is PYKYOGUWDBLHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6OS2/c1-8-5-10-17-18-13(19(10)12(14)16-8)22-7-11(20)15-6-9-3-2-4-21-9/h2-5H,6-7H2,1H3,(H2,14,16)(H,15,20).
What are the key properties of 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 334.43 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 655492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).