3-chloro-2-methylthiophene;2,3-dimethylfuran;4,5-dimethyl-2-phenyltriazole;1,2-dimethylpyrrole;4,5-dimethylthiadiazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3-dimethyl-4-(trifluoromethyl)pyridine;5-methyl-1,2-oxazole;2-methylpyrazine;5-methyl-4-(trifluoromethyl)pyrimidine;1,4,5-trimethylimidazole
C66H80ClF9N16O2S2 — CID 158002845
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-chloro-2-methylthiophene;2,3-dimethylfuran;4,5-dimethyl-2-phenyltriazole;1,2-dimethylpyrrole;4,5-dimethylthiadiazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3-dimethyl-4-(trifluoromethyl)pyridine;5-methyl-1,2-oxazole;2-methylpyrazine;5-methyl-4-(trifluoromethyl)pyrimidine;1,4,5-trimethylimidazole
SMILESCc1cccn1C.Cc1ccno1.Cc1ccoc1C.Cc1cn(C)nc1C(F)(F)F.Cc1cnccn1.Cc1cncnc1C(F)(F)F.Cc1nccc(C(F)(F)F)c1C.Cc1ncn(C)c1C.Cc1nn(-c2ccccc2)nc1C.Cc1nnsc1C.Cc1sccc1Cl
InChIInChI=1S/C10H11N3.C8H8F3N.C6H7F3N2.C6H5F3N2.C6H10N2.C6H9N.C6H8O.C5H5ClS.C5H6N2.C4H6N2S.C4H5NO/c1-8-9(2)12-13(11-8)10-6-4-3-5-7-10;1-5-6(2)12-4-3-7(5)8(9,10)11;1-4-3-11(2)10-5(4)6(7,8)9;1-4-2-10-3-11-5(4)6(7,8)9;1-5-6(2)8(3)4-7-5;1-6-4-3-5-7(6)2;1-5-3-4-7-6(5)2;1-4-5(6)2-3-7-4;1-5-4-6-2-3-7-5;1-3-4(2)7-6-5-3;1-4-2-3-5-6-4/h3-7H,1-2H3;3-4H,1-2H3;3H,1-2H3;2-3H,1H3;4H,1-3H3;3-5H,1-2H3;3-4H,1-2H3;2-3H,1H3;2-4H,1H3;1-2H3;2-3H,1H3
InChIKeyFDYAGMCJTNVCDS-UHFFFAOYSA-N
MW1400.04 g/mol
LogP18.05
Rot. Bonds1
About 3-chloro-2-methylthiophene;2,3-dimethylfuran;4,5-dimethyl-2-phenyltriazole;1,2-dimethylpyrrole;4,5-dimethylthiadiazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3-dimethyl-4-(trifluoromethyl)pyridine;5-methyl-1,2-oxazole;2-methylpyrazine;5-methyl-4-(trifluoromethyl)pyrimidine;1,4,5-trimethylimidazole
3-chloro-2-methylthiophene;2,3-dimethylfuran;4,5-dimethyl-2-phenyltriazole;1,2-dimethylpyrrole;4,5-dimethylthiadiazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3-dimethyl-4-(trifluoromethyl)pyridine;5-methyl-1,2-oxazole;2-methylpyrazine;5-methyl-4-(trifluoromethyl)pyrimidine;1,4,5-trimethylimidazole (PubChem CID 158002845) has the molecular formula C66H80ClF9N16O2S2 and a molecular weight of 1400.04 g/mol. Its IUPAC name is 3-chloro-2-methylthiophene;2,3-dimethylfuran;4,5-dimethyl-2-phenyltriazole;1,2-dimethylpyrrole;4,5-dimethylthiadiazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3-dimethyl-4-(trifluoromethyl)pyridine;5-methyl-1,2-oxazole;2-methylpyrazine;5-methyl-4-(trifluoromethyl)pyrimidine;1,4,5-trimethylimidazole.
Molecular Properties
| Compound Name | 3-chloro-2-methylthiophene;2,3-dimethylfuran;4,5-dimethyl-2-phenyltriazole;1,2-dimethylpyrrole;4,5-dimethylthiadiazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3-dimethyl-4-(trifluoromethyl)pyridine;5-methyl-1,2-oxazole;2-methylpyrazine;5-methyl-4-(trifluoromethyl)pyrimidine;1,4,5-trimethylimidazole |
|---|---|
| PubChem CID | 158002845 |
| Molecular Formula | C66H80ClF9N16O2S2 |
| Molecular Weight | 1400.04 g/mol |
| Exact Mass | 1398.56 |
| IUPAC Name | 3-chloro-2-methylthiophene;2,3-dimethylfuran;4,5-dimethyl-2-phenyltriazole;1,2-dimethylpyrrole;4,5-dimethylthiadiazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3-dimethyl-4-(trifluoromethyl)pyridine;5-methyl-1,2-oxazole;2-methylpyrazine;5-methyl-4-(trifluoromethyl)pyrimidine;1,4,5-trimethylimidazole |
| SMILES | Cc1cccn1C.Cc1ccno1.Cc1ccoc1C.Cc1cn(C)nc1C(F)(F)F.Cc1cnccn1.Cc1cncnc1C(F)(F)F.Cc1nccc(C(F)(F)F)c1C.Cc1ncn(C)c1C.Cc1nn(-c2ccccc2)nc1C.Cc1nnsc1C.Cc1sccc1Cl |
| InChI | InChI=1S/C10H11N3.C8H8F3N.C6H7F3N2.C6H5F3N2.C6H10N2.C6H9N.C6H8O.C5H5ClS.C5H6N2.C4H6N2S.C4H5NO/c1-8-9(2)12-13(11-8)10-6-4-3-5-7-10;1-5-6(2)12-4-3-7(5)8(9,10)11;1-4-3-11(2)10-5(4)6(7,8)9;1-4-2-10-3-11-5(4)6(7,8)9;1-5-6(2)8(3)4-7-5;1-6-4-3-5-7(6)2;1-5-3-4-7-6(5)2;1-4-5(6)2-3-7-4;1-5-4-6-2-3-7-5;1-3-4(2)7-6-5-3;1-4-2-3-5-6-4/h3-7H,1-2H3;3-4H,1-2H3;3H,1-2H3;2-3H,1H3;4H,1-3H3;3-5H,1-2H3;3-4H,1-2H3;2-3H,1H3;2-4H,1H3;1-2H3;2-3H,1H3 |
| InChIKey | FDYAGMCJTNVCDS-UHFFFAOYSA-N |
| XLogP | 18.05 |
| TPSA | 200.68 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 96 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1400.04 |
| LogP ≤ 5 | 18.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
Frequently Asked Questions
What is the IUPAC name of 3-chloro-2-methylthiophene;2,3-dimethylfuran;4,5-dimethyl-2-phenyltriazole;1,2-dimethylpyrrole;4,5-dimethylthiadiazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3-dimethyl-4-(trifluoromethyl)pyridine;5-methyl-1,2-oxazole;2-methylpyrazine;5-methyl-4-(trifluoromethyl)pyrimidine;1,4,5-trimethylimidazole?
The IUPAC name of 3-chloro-2-methylthiophene;2,3-dimethylfuran;4,5-dimethyl-2-phenyltriazole;1,2-dimethylpyrrole;4,5-dimethylthiadiazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3-dimethyl-4-(trifluoromethyl)pyridine;5-methyl-1,2-oxazole;2-methylpyrazine;5-methyl-4-(trifluoromethyl)pyrimidine;1,4,5-trimethylimidazole (CID 158002845) is 3-chloro-2-methylthiophene;2,3-dimethylfuran;4,5-dimethyl-2-phenyltriazole;1,2-dimethylpyrrole;4,5-dimethylthiadiazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3-dimethyl-4-(trifluoromethyl)pyridine;5-methyl-1,2-oxazole;2-methylpyrazine;5-methyl-4-(trifluoromethyl)pyrimidine;1,4,5-trimethylimidazole.
What is the SMILES notation for 3-chloro-2-methylthiophene;2,3-dimethylfuran;4,5-dimethyl-2-phenyltriazole;1,2-dimethylpyrrole;4,5-dimethylthiadiazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3-dimethyl-4-(trifluoromethyl)pyridine;5-methyl-1,2-oxazole;2-methylpyrazine;5-methyl-4-(trifluoromethyl)pyrimidine;1,4,5-trimethylimidazole?
The canonical SMILES for 3-chloro-2-methylthiophene;2,3-dimethylfuran;4,5-dimethyl-2-phenyltriazole;1,2-dimethylpyrrole;4,5-dimethylthiadiazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3-dimethyl-4-(trifluoromethyl)pyridine;5-methyl-1,2-oxazole;2-methylpyrazine;5-methyl-4-(trifluoromethyl)pyrimidine;1,4,5-trimethylimidazole is Cc1cccn1C.Cc1ccno1.Cc1ccoc1C.Cc1cn(C)nc1C(F)(F)F.Cc1cnccn1.Cc1cncnc1C(F)(F)F.Cc1nccc(C(F)(F)F)c1C.Cc1ncn(C)c1C.Cc1nn(-c2ccccc2)nc1C.Cc1nnsc1C.Cc1sccc1Cl.
What is the InChIKey of 3-chloro-2-methylthiophene;2,3-dimethylfuran;4,5-dimethyl-2-phenyltriazole;1,2-dimethylpyrrole;4,5-dimethylthiadiazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3-dimethyl-4-(trifluoromethyl)pyridine;5-methyl-1,2-oxazole;2-methylpyrazine;5-methyl-4-(trifluoromethyl)pyrimidine;1,4,5-trimethylimidazole?
The InChIKey is FDYAGMCJTNVCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3.C8H8F3N.C6H7F3N2.C6H5F3N2.C6H10N2.C6H9N.C6H8O.C5H5ClS.C5H6N2.C4H6N2S.C4H5NO/c1-8-9(2)12-13(11-8)10-6-4-3-5-7-10;1-5-6(2)12-4-3-7(5)8(9,10)11;1-4-3-11(2)10-5(4)6(7,8)9;1-4-2-10-3-11-5(4)6(7,8)9;1-5-6(2)8(3)4-7-5;1-6-4-3-5-7(6)2;1-5-3-4-7-6(5)2;1-4-5(6)2-3-7-4;1-5-4-6-2-3-7-5;1-3-4(2)7-6-5-3;1-4-2-3-5-6-4/h3-7H,1-2H3;3-4H,1-2H3;3H,1-2H3;2-3H,1H3;4H,1-3H3;3-5H,1-2H3;3-4H,1-2H3;2-3H,1H3;2-4H,1H3;1-2H3;2-3H,1H3.
What are the key properties of 3-chloro-2-methylthiophene;2,3-dimethylfuran;4,5-dimethyl-2-phenyltriazole;1,2-dimethylpyrrole;4,5-dimethylthiadiazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3-dimethyl-4-(trifluoromethyl)pyridine;5-methyl-1,2-oxazole;2-methylpyrazine;5-methyl-4-(trifluoromethyl)pyrimidine;1,4,5-trimethylimidazole?
3-chloro-2-methylthiophene;2,3-dimethylfuran;4,5-dimethyl-2-phenyltriazole;1,2-dimethylpyrrole;4,5-dimethylthiadiazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3-dimethyl-4-(trifluoromethyl)pyridine;5-methyl-1,2-oxazole;2-methylpyrazine;5-methyl-4-(trifluoromethyl)pyrimidine;1,4,5-trimethylimidazole has a molecular weight of 1400.04 g/mol, XLogP of 18.05, 1 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methylthiophene;2,3-dimethylfuran;4,5-dimethyl-2-phenyltriazole;1,2-dimethylpyrrole;4,5-dimethylthiadiazole;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3-dimethyl-4-(trifluoromethyl)pyridine;5-methyl-1,2-oxazole;2-methylpyrazine;5-methyl-4-(trifluoromethyl)pyrimidine;1,4,5-trimethylimidazole is sourced from PubChem (CID 158002845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158002845 — identifiers, structure, computed properties (public domain)
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