N-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]thian-4-amine

• ChemBase ID: 547335
• Molecular Formular: C12H15N5OS
• Molecular Mass: 277.3454
• Monoisotopic Mass: 277.09973113
• SMILES: n1c([nH]nn1)Oc1ccc(NC2CCSCC2)cc1
• Canonical SMILES: S1CCC(CC1)Nc1ccc(cc1)Oc1nnn[nH]1
• InChI: InChI=1S/C12H15N5OS/c1-3-11(18-12-14-16-17-15-12)4-2-9(1)13-10-5-7-19-8-6-10/h1-4,10,13H,5-8H2,(H,14,15,16,17)
• InChIKey: WUDFNVGARIFJTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]thian-4-amine
• IUPAC Traditional name: N-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]thian-4-amine
• Synonyms: N-[4-(1H-tetrazol-5-yloxy)phenyl]tetrahydro-2H-thiopyran-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 1.18
• LOG S: -2.23

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 1.5492146
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.40468878
• LogD (pH = 7.4): 0.13475066
• Log P: 0.65587753
• Molar Refractivity: 78.6796 cm^3
• Polarizability: 28.430048 Å^3
• Polar Surface Area: 75.72 Å^2