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

C17H19N5OS — CID 5076223

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)C(C)Sc2nc3nc(C)cc(C)n3n2)c1
InChIInChI=1S/C17H19N5OS/c1-10-6-5-7-14(8-10)19-15(23)13(4)24-17-20-16-18-11(2)9-12(3)22(16)21-17/h5-9,13H,1-4H3,(H,19,23)
InChIKeyQCZUQUOWBWHAST-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.17
Rot. Bonds4

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

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide (PubChem CID 5076223) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
PubChem CID5076223
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)C(C)Sc2nc3nc(C)cc(C)n3n2)c1
InChIInChI=1S/C17H19N5OS/c1-10-6-5-7-14(8-10)19-15(23)13(4)24-17-20-16-18-11(2)9-12(3)22(16)21-17/h5-9,13H,1-4H3,(H,19,23)
InChIKeyQCZUQUOWBWHAST-UHFFFAOYSA-N
XLogP3.17
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.17
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-(3-methylphenyl)propanamide?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide (CID 5076223) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide is Cc1cccc(NC(=O)C(C)Sc2nc3nc(C)cc(C)n3n2)c1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide?
The InChIKey is QCZUQUOWBWHAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-10-6-5-7-14(8-10)19-15(23)13(4)24-17-20-16-18-11(2)9-12(3)22(16)21-17/h5-9,13H,1-4H3,(H,19,23).
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide has a molecular weight of 341.44 g/mol, XLogP of 3.17, 4 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-(3-methylphenyl)propanamide is sourced from PubChem (CID 5076223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).