![Triazolo[4,5-d]pyrimidine, 3h-v-,5-amino-7-benzylthio-3-ethyl-](/cid/83-137-8/Triazolo-4-5-d-pyrimidine-3h-v-5-amino-7-benzylthio-3-ethyl.png "Triazolo[4,5-d]pyrimidine, 3h-v-,5-amino-7-benzylthio-3-ethyl-")
- InChI
- InChI=1S/C13H14N6S/c1-2-19-11-10(17-18-19)12(16-13(14)15-11)20-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,14,15,16)
- InChI Key
- WRUMIWLCVFKRPY-UHFFFAOYSA-N
- Formula
- C13H14N6S
- SMILES
-
CCn1nnc2c(SCc3ccccc3)nc(=N)[nH
]c21 - Molecular Weight1
- 286.36
- CAS
- 96229-34-4
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.7438 | Relay (1.0) Calculated Property | |
| ΔfG° | 552.28 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 420.39 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 154.09 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.91 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.38 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.464 | Crippen Calculated Property | |
| McVol | 207.580 | ml/mol | McGowan Calculated Property |
| Pc | 3796.98 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 675.59 | K | Relay (1.0) Calculated Property |
| Tc | 1059.85 | K | Relay (1.0) Calculated Property |
| Tfus | 496.54 | K | Relay (1.0) Calculated Property |
| Vc | 0.761 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Triazolo[4,5-d]pyrimidine, 3h-v-,5-amino-7-benzylthio-3-ethyl-.
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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