N,N-dimethyl-1-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylsulfanyl}formamide

• ChemBase ID: 266887
• Molecular Formular: C8H9N5OS
• Molecular Mass: 223.25496
• Monoisotopic Mass: 223.05278093
• SMILES: c12n(cc(SC(=O)N(C)C)cn2)ncn1
• Canonical SMILES: O=C(N(C)C)Sc1cnc2n(c1)ncn2
• InChI: InChI=1S/C8H9N5OS/c1-12(2)8(14)15-6-3-9-7-10-5-11-13(7)4-6/h3-5H,1-2H3
• InChIKey: DYZYPRKKVGPRBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylsulfanyl}formamide
• IUPAC Traditional name: N,N-dimethyl-1-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylsulfanyl}formamide
• Synonyms: N,N-dimethyl-1-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylsulfanyl}formamide

Database IDs

• MDL Number: MFCD16040085
• PubChem SID: 164322797
• PubChem CID: 47002861

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.40817395
• LogD (pH = 7.4): 0.40817466
• Log P: 0.40817466
• Molar Refractivity: 69.6507 cm^3
• Polarizability: 21.392141 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.911

Product Information

• Purity: 95%