| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 12th, 2008 | 9 | Yes |
Popular Name: Methyl 1H-1,2,4-triazole-3-carboxylate Methyl 1H-1,2,4-triazole-3-carbo…
Find On: PubMed — Wikipedia — Google
CAS Number: 4928-88-5
"Methyl-1H-1,2,4-triazole-3-carboxylate, 98%"
1,2,4-Triazole-3-carboxylic acid methyl ester
1H-1,2,4-Triazole-3-carboxylic acid methyl ester
Methyl 1,2,4-triazole-3-carboxylate
Methyl 1,2,4-triazole-3-carboxylate, 98%
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | -0.67 | 2.33 | -12.3 | 1 | 5 | 0 | 68 | 127.103 | 2 | ↓ |
| Ref Reference (pH 7) | -0.67 | 2.13 | -36.39 | 0 | 5 | -1 | 66 | 126.095 | 2 | ↓ |
| Mid Mid (pH 6-8) | -0.67 | 2.17 | -36.11 | 0 | 5 | -1 | 66 | 126.095 | 2 | ↓ |
| Mid Mid (pH 6-8) | -0.67 | 2.15 | -36.23 | 0 | 5 | -1 | 66 | 126.095 | 2 | ↓ |
| Lo Low (pH 4.5-6) | -0.67 | 2.31 | -5.78 | 1 | 5 | 0 | 68 | 127.103 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 180 - 182 | Enamine Building Blocks |
| MP | 180...182 | Enamine Building Blocks |
| Mp [°C] | 190 - 191 | Acros Organics |
| MP | 198°(dec.) | Oakwood Chemical |
| Purity | 88% | Fluorochem |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P305 + P351 + P338: IF IN EYES: Rinse cautiously with wate | Acros Organics |
| R phrase | R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| S phrase | S22: Do not breathe dust. | Acros Organics |
| S phrase | S22: Do not breathe dust.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. | Acros Organics |
| Hazard | XI: Irritant | Acros Organics |
No pre-computed analogs available. Try a structural similarity search.