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

C13H19N5OS — CID 3638000

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-propylpropanamide
SMILESCCCNC(=O)C(C)Sc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C13H19N5OS/c1-5-6-14-11(19)10(4)20-13-16-12-15-8(2)7-9(3)18(12)17-13/h7,10H,5-6H2,1-4H3,(H,14,19)
InChIKeyLLSIPQYEQNVKFB-UHFFFAOYSA-N
MW293.40 g/mol
LogP1.75
Rot. Bonds5

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

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-propylpropanamide (PubChem CID 3638000) has the molecular formula C13H19N5OS and a molecular weight of 293.40 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-propylpropanamide.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-propylpropanamide
PubChem CID3638000
Molecular FormulaC13H19N5OS
Molecular Weight293.40 g/mol
Exact Mass293.13
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-propylpropanamide
SMILESCCCNC(=O)C(C)Sc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C13H19N5OS/c1-5-6-14-11(19)10(4)20-13-16-12-15-8(2)7-9(3)18(12)17-13/h7,10H,5-6H2,1-4H3,(H,14,19)
InChIKeyLLSIPQYEQNVKFB-UHFFFAOYSA-N
XLogP1.75
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-propylpropanamide?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-propylpropanamide (CID 3638000) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-propylpropanamide.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-propylpropanamide?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-propylpropanamide is CCCNC(=O)C(C)Sc1nc2nc(C)cc(C)n2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-propylpropanamide?
The InChIKey is LLSIPQYEQNVKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS/c1-5-6-14-11(19)10(4)20-13-16-12-15-8(2)7-9(3)18(12)17-13/h7,10H,5-6H2,1-4H3,(H,14,19).
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-propylpropanamide?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-propylpropanamide has a molecular weight of 293.40 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-propylpropanamide is sourced from PubChem (CID 3638000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).