4-azido-6-(methylsulfanyl)-N-(propan-2-yl)-1,3,5-triazin-2-amine

• ChemBase ID: 158415
• Molecular Formular: C7H11N7S
• Molecular Mass: 225.27414
• Monoisotopic Mass: 225.07966439
• SMILES: CC(C)Nc1nc(nc(n1)SC)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=Nc1nc(NC(C)C)nc(n1)SC
• InChI: InChI=1S/C7H11N7S/c1-4(2)9-5-10-6(13-14-8)12-7(11-5)15-3/h4H,1-3H3,(H,9,10,11,12)
• InChIKey: AFIIBUOYKYSPKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-azido-6-(methylsulfanyl)-N-(propan-2-yl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-azido-N-isopropyl-6-(methylsulfanyl)-1,3,5-triazin-2-amine
• Synonyms: 2-Azido-4-isopropylamino-6-methylthio-1,3,5-triazine; Aziprotryne; 2-叠氮基-4-异丙氨基-6-甲硫基-1,3,5-三嗪; 叠氮津

Database IDs

• CAS Number: 4658-28-0
• EC Number: 225-101-9
• MDL Number: MFCD01002080
• PubChem SID: 162252551; 24868792
• PubChem CID: 3032472

CALCULATED PROPERTIES

• Acid pKa: 14.275422
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0727851
• LogD (pH = 7.4): 3.072792
• Log P: 3.186838
• Molar Refractivity: 64.7673 cm^3
• Polarizability: 21.565023 Å^3
• Polar Surface Area: 80.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: XY3280000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C7H11N7S

DETAILS

Sigma Aldrich - 45334

Legal Information
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