| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| January 24th, 2006 | 14 | Yes |
Popular Name: 4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile 4-(1H-1,2,4-triazol-1-ylmethyl)b…
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CAS Numbers: 112809-25-3 , [112809-25-3]
4-(1H-1,2,4-Triazol-1-ylmethyl)-benzonitrile
4-(1H-1,2,4-Triazolylmethyl)benzonitrile
4-[1-(1,2,4-Triazolyl)methyl]benzonitrile
| 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) | 0.81 | 7.97 | -11.94 | 0 | 4 | 0 | 55 | 184.202 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 69 - 72 | Acros Organics |
| MP | 71 - 73 | Enamine Building Blocks |
| MP | 71...73 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 97% | Fluorochem |
| H phrase | H312: Harmful in contact with skin | Acros Organics |
| H phrase | H312: Harmful in contact with skin; H332: Harmful if inhaled; H302: Harmful if swallowed | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P304 + P340: IF INHALED: R | Acros Organics |
| R phrase | R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. | 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 | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP19A-3-E | Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic | Eukaryotes | 150 | 0.68 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP19A_HUMAN | P11511 | Cytochrome P450 19A1, Human | 150 | 0.68 | Binding ≤ 1μM |
| CP19A_HUMAN | P11511 | Cytochrome P450 19A1, Human | 150 | 0.68 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Endogenous sterols | |
| Estrogen biosynthesis |
No pre-computed analogs available. Try a structural similarity search.