Chemical Properties of Pyrazolo[1,5-d][1,2,4]triazin-3-one, 2,6-dimethyl-7-phenyl

InChI

InChI=1S/C13H14N4O/c1-9-8-11-12(18)15-16(2)13(17(11)14-9)10-6-4-3-5-7-10/h3-8,13H,1-2H3,(H,15,18)

InChI Key

RUFNUJIQQGZOLS-UHFFFAOYSA-N

Formula

C13H14N4O

SMILES

Cc1cc2n(n1)C(c1ccccc1)N(C)NC2=O

Molecular Weight¹

242.28

• 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_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	0.5917		Relay (... Calculated Property
ΔfG°	321.05	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	201.67	kJ/mol	Relay (... Calculated Property
ΔvapH°	102.77	kJ/mol	Relay (... Calculated Property
IE	7.90	eV	Relay (... Calculated Property
log10WS	-1.74		Relay (... Calculated Property
logPoct/wat	1.329		Crippen Calculated Property
McVol	181.440	ml/mol	McGowan Calculated Property
Pc	3468.34	kPa	Relay (... Calculated Property ⚠️
Inp	[2047.00; 2047.00]
Inp	2047.00		NIST
Inp	2047.00		NIST
Tboil	640.23	K	Relay (... Calculated Property
Tc	967.46	K	Relay (... Calculated Property
Tfus	491.08	K	Relay (... Calculated Property
Vc	0.678	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Pyrazolo[1,5-d][1,2,4]triazin-3-one, 2,6-dimethyl-7-phenyl.

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
• Crippen Method
• McGowan Method
• NIST Webbook

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