1-(tricyclohexylstannyl)-1H-1,2,4-triazole

• ChemBase ID: 90448
• Molecular Formular: C20H35N3Sn
• Molecular Mass: 436.213
• Monoisotopic Mass: 437.18529214
• SMILES: [Sn](C1CCCCC1)(C1CCCCC1)(n1ncnc1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1
• InChI: InChI=1S/3C6H11.C2H2N3.Sn/c3*1-2-4-6-5-3-1;1-3-2-5-4-1;/h3*1H,2-6H2;1-2H;/q;;;-1;+1
• InChIKey: ONHBDDJJTDTLIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(tricyclohexylstannyl)-1H-1,2,4-triazole
• IUPAC Traditional name: azocyclotin
• Synonyms: Azocyclotin; 1-(Tricyclohexylstannyl)-1H-1,2,4-triazole; Azocyclotin; 三唑锡

Database IDs

• CAS Number: 41083-11-8
• EC Number: 255-209-1
• MDL Number: MFCD00055290
• Beilstein Number: 621636
• PubChem SID: 162077256; 24899154; 24868793
• PubChem CID: 91634

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2796965
• LogD (pH = 7.4): 4.281675
• Log P: 4.2817
• Molar Refractivity: 108.6549 cm^3
• Polarizability: 42.579502 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Very Toxic
• RTECS: WH8637700
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 3146
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 25-26-37/38-41-50/53
• Safety Statements: 26-28.1-36/37/39-38-45-60-61; 26-28-36/37/39-38-45-60-61
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H330-H335-H410
• GHS Precautionary statements: P260-P273-P280-P284-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3146 6.1/PG 1

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 250 mg
• Empirical Formula (Hill Notation): C20H35N3Sn

DETAILS

Sigma Aldrich - 45335

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