Chemical Properties of Tricyclazole (CAS 41814-78-2)

InChI

InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3

InChI Key

DQJCHOQLCLEDLL-UHFFFAOYSA-N

Formula

C9H7N3S

SMILES

Cc1cccc2sc3nncn3c12

Molecular Weight¹

189.24

CAS

41814-78-2

Other Names

• 1,2,4-Triazolo[3,4-b]benzothiazole, 5-methyl-
• 5-Methyl-1,2,4-triazole(3,4-b)benzothiazole
• 5-Methyl-1,2,4-triazolo[3,4-b]benzothiazole
• 5-methyl-1,2,4-triazolo[3,4-b]benzo-1,3-thiazole
• BIM
• Beam
• Blascide
• EL 291
• Elanco 291
• MTB
• Sivic
• Tricyclazone
• Tricyclozole
• s-Triazolo(3,4-b)benzothiazole, 5-methyl-

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4864		Relay (1.0) Calculated Property
ΔfG°	377.78	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	383.31	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	98.00	kJ/mol	Relay (1.0) Calculated Property
IE	8.15	eV	Relay (1.0) Calculated Property
log10WS	[-2.07; -2.07]
log10WS	-2.07		Aq. Solubility Prediction
log10WS	-2.07		Estimated Solubility
logPoct/wat	2.252		Crippen Calculated Property
McVol	129.880	ml/mol	McGowan Calculated Property
Pc	4907.86	kPa	Relay (1.0-beta) Calculated Property
Inp	2185.00		NIST
Tboil	627.38	K	Relay (1.0) Calculated Property
Tc	912.52	K	Relay (1.0) Calculated Property
Tfus	460.49 ± 0.20	K	NIST
Vc	0.506	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Similar Compounds

Find more compounds similar to Tricyclazole.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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