3-[1-(4-chlorophenyl)cyclopropyl]-8-prop-1-en-2-yl-[1,2,4]triazolo[4,3-a]pyridine;3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-pyridin-1-ium-1-ylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propane-1,2-diol;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;methane;chloride
C79H82Cl5N13O3 — CID 158868585
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[1-(4-chlorophenyl)cyclopropyl]-8-prop-1-en-2-yl-[1,2,4]triazolo[4,3-a]pyridine;3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-pyridin-1-ium-1-ylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propane-1,2-diol;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;methane;chloride
SMILESC.C.C=C(C)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12.CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12.CC(C)(c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12)[n+]1ccccc1.CC(O)(CO)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12.[Cl-]
InChIInChI=1S/C23H22ClN4.C18H18ClN3O2.C18H18ClN3O.C18H16ClN3.2CH4.ClH/c1-22(2,27-14-4-3-5-15-27)19-7-6-16-28-20(19)25-26-21(28)23(12-13-23)17-8-10-18(24)11-9-17;1-17(24,11-23)14-3-2-10-22-15(14)20-21-16(22)18(8-9-18)12-4-6-13(19)7-5-12;1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12;1-12(2)15-4-3-11-22-16(15)20-21-17(22)18(9-10-18)13-5-7-14(19)8-6-13;;;/h3-11,14-16H,12-13H2,1-2H3;2-7,10,23-24H,8-9,11H2,1H3;3-8,11,23H,9-10H2,1-2H3;3-8,11H,1,9-10H2,2H3;2*1H4;1H/q+1;;;;;;/p-1
InChIKeyYCSKZXYIFZKSNM-UHFFFAOYSA-M
MW1438.88 g/mol
LogP13.66
Rot. Bonds14
About 3-[1-(4-chlorophenyl)cyclopropyl]-8-prop-1-en-2-yl-[1,2,4]triazolo[4,3-a]pyridine;3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-pyridin-1-ium-1-ylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propane-1,2-diol;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;methane;chloride
3-[1-(4-chlorophenyl)cyclopropyl]-8-prop-1-en-2-yl-[1,2,4]triazolo[4,3-a]pyridine;3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-pyridin-1-ium-1-ylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propane-1,2-diol;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;methane;chloride (PubChem CID 158868585) has the molecular formula C79H82Cl5N13O3 and a molecular weight of 1438.88 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)cyclopropyl]-8-prop-1-en-2-yl-[1,2,4]triazolo[4,3-a]pyridine;3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-pyridin-1-ium-1-ylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propane-1,2-diol;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;methane;chloride.
Molecular Properties
| Compound Name | 3-[1-(4-chlorophenyl)cyclopropyl]-8-prop-1-en-2-yl-[1,2,4]triazolo[4,3-a]pyridine;3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-pyridin-1-ium-1-ylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propane-1,2-diol;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;methane;chloride |
|---|---|
| PubChem CID | 158868585 |
| Molecular Formula | C79H82Cl5N13O3 |
| Molecular Weight | 1438.88 g/mol |
| Exact Mass | 1435.51 |
| IUPAC Name | 3-[1-(4-chlorophenyl)cyclopropyl]-8-prop-1-en-2-yl-[1,2,4]triazolo[4,3-a]pyridine;3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-pyridin-1-ium-1-ylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propane-1,2-diol;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;methane;chloride |
| SMILES | C.C.C=C(C)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12.CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12.CC(C)(c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12)[n+]1ccccc1.CC(O)(CO)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12.[Cl-] |
| InChI | InChI=1S/C23H22ClN4.C18H18ClN3O2.C18H18ClN3O.C18H16ClN3.2CH4.ClH/c1-22(2,27-14-4-3-5-15-27)19-7-6-16-28-20(19)25-26-21(28)23(12-13-23)17-8-10-18(24)11-9-17;1-17(24,11-23)14-3-2-10-22-15(14)20-21-16(22)18(8-9-18)12-4-6-13(19)7-5-12;1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12;1-12(2)15-4-3-11-22-16(15)20-21-17(22)18(9-10-18)13-5-7-14(19)8-6-13;;;/h3-11,14-16H,12-13H2,1-2H3;2-7,10,23-24H,8-9,11H2,1H3;3-8,11,23H,9-10H2,1-2H3;3-8,11H,1,9-10H2,2H3;2*1H4;1H/q+1;;;;;;/p-1 |
| InChIKey | YCSKZXYIFZKSNM-UHFFFAOYSA-M |
| XLogP | 13.66 |
| TPSA | 185.33 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 100 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1438.88 |
| LogP ≤ 5 | 13.66 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-[1-(4-chlorophenyl)cyclopropyl]-8-prop-1-en-2-yl-[1,2,4]triazolo[4,3-a]pyridine;3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-pyridin-1-ium-1-ylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propane-1,2-diol;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;methane;chloride?
The IUPAC name of 3-[1-(4-chlorophenyl)cyclopropyl]-8-prop-1-en-2-yl-[1,2,4]triazolo[4,3-a]pyridine;3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-pyridin-1-ium-1-ylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propane-1,2-diol;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;methane;chloride (CID 158868585) is 3-[1-(4-chlorophenyl)cyclopropyl]-8-prop-1-en-2-yl-[1,2,4]triazolo[4,3-a]pyridine;3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-pyridin-1-ium-1-ylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propane-1,2-diol;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;methane;chloride.
What is the SMILES notation for 3-[1-(4-chlorophenyl)cyclopropyl]-8-prop-1-en-2-yl-[1,2,4]triazolo[4,3-a]pyridine;3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-pyridin-1-ium-1-ylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propane-1,2-diol;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;methane;chloride?
The canonical SMILES for 3-[1-(4-chlorophenyl)cyclopropyl]-8-prop-1-en-2-yl-[1,2,4]triazolo[4,3-a]pyridine;3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-pyridin-1-ium-1-ylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propane-1,2-diol;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;methane;chloride is C.C.C=C(C)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12.CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12.CC(C)(c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12)[n+]1ccccc1.CC(O)(CO)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12.[Cl-].
What is the InChIKey of 3-[1-(4-chlorophenyl)cyclopropyl]-8-prop-1-en-2-yl-[1,2,4]triazolo[4,3-a]pyridine;3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-pyridin-1-ium-1-ylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propane-1,2-diol;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;methane;chloride?
The InChIKey is YCSKZXYIFZKSNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22ClN4.C18H18ClN3O2.C18H18ClN3O.C18H16ClN3.2CH4.ClH/c1-22(2,27-14-4-3-5-15-27)19-7-6-16-28-20(19)25-26-21(28)23(12-13-23)17-8-10-18(24)11-9-17;1-17(24,11-23)14-3-2-10-22-15(14)20-21-16(22)18(8-9-18)12-4-6-13(19)7-5-12;1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12;1-12(2)15-4-3-11-22-16(15)20-21-17(22)18(9-10-18)13-5-7-14(19)8-6-13;;;/h3-11,14-16H,12-13H2,1-2H3;2-7,10,23-24H,8-9,11H2,1H3;3-8,11,23H,9-10H2,1-2H3;3-8,11H,1,9-10H2,2H3;2*1H4;1H/q+1;;;;;;/p-1.
What are the key properties of 3-[1-(4-chlorophenyl)cyclopropyl]-8-prop-1-en-2-yl-[1,2,4]triazolo[4,3-a]pyridine;3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-pyridin-1-ium-1-ylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propane-1,2-diol;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;methane;chloride?
3-[1-(4-chlorophenyl)cyclopropyl]-8-prop-1-en-2-yl-[1,2,4]triazolo[4,3-a]pyridine;3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-pyridin-1-ium-1-ylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propane-1,2-diol;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;methane;chloride has a molecular weight of 1438.88 g/mol, XLogP of 13.66, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)cyclopropyl]-8-prop-1-en-2-yl-[1,2,4]triazolo[4,3-a]pyridine;3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-pyridin-1-ium-1-ylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propane-1,2-diol;2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;methane;chloride is sourced from PubChem (CID 158868585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158868585 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.