3-[ethyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide

C11H16N6OS — CID 66282951

IUPAC3-[ethyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide
SMILESCCN(CCC(N)=S)c1cc2n[nH]c(=O)n2c(C)n1
InChIInChI=1S/C11H16N6OS/c1-3-16(5-4-8(12)19)9-6-10-14-15-11(18)17(10)7(2)13-9/h6H,3-5H2,1-2H3,(H2,12,19)(H,15,18)
InChIKeyJBBVQJPCWHBMJP-UHFFFAOYSA-N
MW280.36 g/mol
LogP0.23
Rot. Bonds5

About 3-[ethyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide

3-[ethyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide (PubChem CID 66282951) has the molecular formula C11H16N6OS and a molecular weight of 280.36 g/mol. Its IUPAC name is 3-[ethyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide.

Molecular Properties

Compound Name3-[ethyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide
PubChem CID66282951
Molecular FormulaC11H16N6OS
Molecular Weight280.36 g/mol
Exact Mass280.11
IUPAC Name3-[ethyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide
SMILESCCN(CCC(N)=S)c1cc2n[nH]c(=O)n2c(C)n1
InChIInChI=1S/C11H16N6OS/c1-3-16(5-4-8(12)19)9-6-10-14-15-11(18)17(10)7(2)13-9/h6H,3-5H2,1-2H3,(H2,12,19)(H,15,18)
InChIKeyJBBVQJPCWHBMJP-UHFFFAOYSA-N
XLogP0.23
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide?
The IUPAC name of 3-[ethyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide (CID 66282951) is 3-[ethyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide.
What is the SMILES notation for 3-[ethyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide?
The canonical SMILES for 3-[ethyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide is CCN(CCC(N)=S)c1cc2n[nH]c(=O)n2c(C)n1.
What is the InChIKey of 3-[ethyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide?
The InChIKey is JBBVQJPCWHBMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6OS/c1-3-16(5-4-8(12)19)9-6-10-14-15-11(18)17(10)7(2)13-9/h6H,3-5H2,1-2H3,(H2,12,19)(H,15,18).
What are the key properties of 3-[ethyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide?
3-[ethyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide has a molecular weight of 280.36 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide is sourced from PubChem (CID 66282951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).