12-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene

• ChemBase ID: 2602
• Molecular Formular: C9H7N3S
• Molecular Mass: 189.23698
• Monoisotopic Mass: 189.03606824
• SMILES: Cc1cccc2c1n1cnnc1s2
• Canonical SMILES: Cc1cccc2c1n1cnnc1s2
• InChI: InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3
• InChIKey: DQJCHOQLCLEDLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene; 12-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaene
• IUPAC Traditional name: tricyclazole
• Synonyms: Tricyclazol; Tricyclazole; 三环唑

Database IDs

• CAS Number: 41814-78-2
• EC Number: 255-559-5
• MDL Number: MFCD00072466
• Beilstein Number: 980261
• PubChem SID: 160966051; 24869425; 46504734
• PubChem CID: 39040; 449237

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1605905
• LogD (pH = 7.4): 1.1605998
• Log P: 1.1606
• Molar Refractivity: 64.8816 cm^3
• Polarizability: 20.370167 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.63
• LOG S: -2.53
• Solubility (Water): 6.63e-01 g/l

PROPERTIES

Safety Information

• RTECS: XZ5475000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C9H7N3S

DETAILS

DrugBank - DB02891

Drug information: experimental

Sigma Aldrich - 45808

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH