5-tert-butyl-2,3-dimethylfuran;3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-4,5-dimethyl-1,2,4-triazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyridine;4-tert-butyl-6-methylpyrimidine;2-tert-butyl-5-methyl-1,3,4-thiadiazole;3-tert-butyl-5-methyl-1,2,4-thiadiazole;4-tert-butyl-2-methyl-1,3-thiazole;4,5-dimethyl-1-propan-2-ylpyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;3-(2-fluoropropan-2-yl)-5-methyl-1,2-oxazole;5-methyl-3-(2-methylbutan-2-yl)-1,2-oxazole;3-methyl-5-(2-methylpropyl)-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;4-methyl-1-propan-2-yltriazole;5-methyl-3-(trifluoromethyl)-1,2-oxazole;2-methyl-4-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole
C169H267F10N33O9S4 — CID 158832470
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-tert-butyl-2,3-dimethylfuran;3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-4,5-dimethyl-1,2,4-triazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyridine;4-tert-butyl-6-methylpyrimidine;2-tert-butyl-5-methyl-1,3,4-thiadiazole;3-tert-butyl-5-methyl-1,2,4-thiadiazole;4-tert-butyl-2-methyl-1,3-thiazole;4,5-dimethyl-1-propan-2-ylpyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;3-(2-fluoropropan-2-yl)-5-methyl-1,2-oxazole;5-methyl-3-(2-methylbutan-2-yl)-1,2-oxazole;3-methyl-5-(2-methylpropyl)-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;4-methyl-1-propan-2-yltriazole;5-methyl-3-(trifluoromethyl)-1,2-oxazole;2-methyl-4-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCCC(C)(C)c1cc(C)on1.Cc1cc(C(C)(C)C)n[nH]1.Cc1cc(C(C)(C)C)ncn1.Cc1cc(C(C)(C)C)nn1C.Cc1cc(C(C)(C)C)no1.Cc1cc(C(C)(C)C)oc1C.Cc1cc(C(C)(C)C)on1.Cc1cc(C(C)(C)F)no1.Cc1cc(C(C)C)no1.Cc1cc(C(F)(F)F)ccn1.Cc1cc(C(F)(F)F)no1.Cc1cc(CC(C)(C)C)no1.Cc1cc(CC(C)C)on1.Cc1ccnc(C(C)(C)C)c1.Cc1cn(C(C)C)nn1.Cc1cnn(C(C)C)c1.Cc1cnn(C(C)C)c1C.Cc1nc(C(C)(C)C)cs1.Cc1nc(C(C)(C)C)ns1.Cc1nnc(C(C)(C)C)n1C.Cc1nnc(C(C)(C)C)s1.Cc1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H15N.C10H16O.C9H16N2.C9H14N2.2C9H15NO.C8H15N3.2C8H14N2.3C8H13NO.C8H13NS.C7H6F3N.C7H10FNO.2C7H12N2S.C7H12N2.C7H11NO.C6H11N3.C5H4F3NO.C4H3F3N2S/c1-8-5-6-11-9(7-8)10(2,3)4;1-7-6-9(10(3,4)5)11-8(7)2;1-7-6-8(9(2,3)4)10-11(7)5;1-7-5-8(9(2,3)4)11-6-10-7;1-7-5-8(10-11-7)6-9(2,3)4;1-5-9(3,4)8-6-7(2)11-10-8;1-6-9-10-7(11(6)5)8(2,3)4;1-6-5-7(10-9-6)8(2,3)4;1-6(2)10-8(4)7(3)5-9-10;1-6-5-7(9-10-6)8(2,3)4;1-6-5-7(10-9-6)8(2,3)4;1-6(2)4-8-5-7(3)9-10-8;1-6-9-7(5-10-6)8(2,3)4;1-5-4-6(2-3-11-5)7(8,9)10;1-5-4-6(9-10-5)7(2,3)8;1-5-8-9-6(10-5)7(2,3)4;1-5-8-6(9-10-5)7(2,3)4;1-6(2)9-5-7(3)4-8-9;1-5(2)7-4-6(3)9-8-7;1-5(2)9-4-6(3)7-8-9;1-3-2-4(9-10-3)5(6,7)8;1-2-8-9-3(10-2)4(5,6)7/h5-7H,1-4H3;2*6H,1-5H3;5-6H,1-4H3;5H,6H2,1-4H3;6H,5H2,1-4H3;1-5H3;5H,1-4H3,(H,9,10);5-6H,1-4H3;2*5H,1-4H3;5-6H,4H2,1-3H3;5H,1-4H3;2-4H,1H3;4H,1-3H3;2*1-4H3;4-6H,1-3H3;2*4-5H,1-3H3;2H,1H3;1H3
InChIKeyIXFJCFAOLFHYID-UHFFFAOYSA-N
MW3223.46 g/mol
LogP48.04
Rot. Bonds10
About 5-tert-butyl-2,3-dimethylfuran;3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-4,5-dimethyl-1,2,4-triazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyridine;4-tert-butyl-6-methylpyrimidine;2-tert-butyl-5-methyl-1,3,4-thiadiazole;3-tert-butyl-5-methyl-1,2,4-thiadiazole;4-tert-butyl-2-methyl-1,3-thiazole;4,5-dimethyl-1-propan-2-ylpyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;3-(2-fluoropropan-2-yl)-5-methyl-1,2-oxazole;5-methyl-3-(2-methylbutan-2-yl)-1,2-oxazole;3-methyl-5-(2-methylpropyl)-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;4-methyl-1-propan-2-yltriazole;5-methyl-3-(trifluoromethyl)-1,2-oxazole;2-methyl-4-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole
5-tert-butyl-2,3-dimethylfuran;3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-4,5-dimethyl-1,2,4-triazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyridine;4-tert-butyl-6-methylpyrimidine;2-tert-butyl-5-methyl-1,3,4-thiadiazole;3-tert-butyl-5-methyl-1,2,4-thiadiazole;4-tert-butyl-2-methyl-1,3-thiazole;4,5-dimethyl-1-propan-2-ylpyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;3-(2-fluoropropan-2-yl)-5-methyl-1,2-oxazole;5-methyl-3-(2-methylbutan-2-yl)-1,2-oxazole;3-methyl-5-(2-methylpropyl)-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;4-methyl-1-propan-2-yltriazole;5-methyl-3-(trifluoromethyl)-1,2-oxazole;2-methyl-4-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 158832470) has the molecular formula C169H267F10N33O9S4 and a molecular weight of 3223.46 g/mol. Its IUPAC name is 5-tert-butyl-2,3-dimethylfuran;3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-4,5-dimethyl-1,2,4-triazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyridine;4-tert-butyl-6-methylpyrimidine;2-tert-butyl-5-methyl-1,3,4-thiadiazole;3-tert-butyl-5-methyl-1,2,4-thiadiazole;4-tert-butyl-2-methyl-1,3-thiazole;4,5-dimethyl-1-propan-2-ylpyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;3-(2-fluoropropan-2-yl)-5-methyl-1,2-oxazole;5-methyl-3-(2-methylbutan-2-yl)-1,2-oxazole;3-methyl-5-(2-methylpropyl)-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;4-methyl-1-propan-2-yltriazole;5-methyl-3-(trifluoromethyl)-1,2-oxazole;2-methyl-4-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole.
Molecular Properties
| Compound Name | 5-tert-butyl-2,3-dimethylfuran;3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-4,5-dimethyl-1,2,4-triazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyridine;4-tert-butyl-6-methylpyrimidine;2-tert-butyl-5-methyl-1,3,4-thiadiazole;3-tert-butyl-5-methyl-1,2,4-thiadiazole;4-tert-butyl-2-methyl-1,3-thiazole;4,5-dimethyl-1-propan-2-ylpyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;3-(2-fluoropropan-2-yl)-5-methyl-1,2-oxazole;5-methyl-3-(2-methylbutan-2-yl)-1,2-oxazole;3-methyl-5-(2-methylpropyl)-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;4-methyl-1-propan-2-yltriazole;5-methyl-3-(trifluoromethyl)-1,2-oxazole;2-methyl-4-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole |
|---|---|
| PubChem CID | 158832470 |
| Molecular Formula | C169H267F10N33O9S4 |
| Molecular Weight | 3223.46 g/mol |
| Exact Mass | 3221.02 |
| IUPAC Name | 5-tert-butyl-2,3-dimethylfuran;3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-4,5-dimethyl-1,2,4-triazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyridine;4-tert-butyl-6-methylpyrimidine;2-tert-butyl-5-methyl-1,3,4-thiadiazole;3-tert-butyl-5-methyl-1,2,4-thiadiazole;4-tert-butyl-2-methyl-1,3-thiazole;4,5-dimethyl-1-propan-2-ylpyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;3-(2-fluoropropan-2-yl)-5-methyl-1,2-oxazole;5-methyl-3-(2-methylbutan-2-yl)-1,2-oxazole;3-methyl-5-(2-methylpropyl)-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;4-methyl-1-propan-2-yltriazole;5-methyl-3-(trifluoromethyl)-1,2-oxazole;2-methyl-4-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole |
| SMILES | CCC(C)(C)c1cc(C)on1.Cc1cc(C(C)(C)C)n[nH]1.Cc1cc(C(C)(C)C)ncn1.Cc1cc(C(C)(C)C)nn1C.Cc1cc(C(C)(C)C)no1.Cc1cc(C(C)(C)C)oc1C.Cc1cc(C(C)(C)C)on1.Cc1cc(C(C)(C)F)no1.Cc1cc(C(C)C)no1.Cc1cc(C(F)(F)F)ccn1.Cc1cc(C(F)(F)F)no1.Cc1cc(CC(C)(C)C)no1.Cc1cc(CC(C)C)on1.Cc1ccnc(C(C)(C)C)c1.Cc1cn(C(C)C)nn1.Cc1cnn(C(C)C)c1.Cc1cnn(C(C)C)c1C.Cc1nc(C(C)(C)C)cs1.Cc1nc(C(C)(C)C)ns1.Cc1nnc(C(C)(C)C)n1C.Cc1nnc(C(C)(C)C)s1.Cc1nnc(C(F)(F)F)s1 |
| InChI | InChI=1S/C10H15N.C10H16O.C9H16N2.C9H14N2.2C9H15NO.C8H15N3.2C8H14N2.3C8H13NO.C8H13NS.C7H6F3N.C7H10FNO.2C7H12N2S.C7H12N2.C7H11NO.C6H11N3.C5H4F3NO.C4H3F3N2S/c1-8-5-6-11-9(7-8)10(2,3)4;1-7-6-9(10(3,4)5)11-8(7)2;1-7-6-8(9(2,3)4)10-11(7)5;1-7-5-8(9(2,3)4)11-6-10-7;1-7-5-8(10-11-7)6-9(2,3)4;1-5-9(3,4)8-6-7(2)11-10-8;1-6-9-10-7(11(6)5)8(2,3)4;1-6-5-7(10-9-6)8(2,3)4;1-6(2)10-8(4)7(3)5-9-10;1-6-5-7(9-10-6)8(2,3)4;1-6-5-7(10-9-6)8(2,3)4;1-6(2)4-8-5-7(3)9-10-8;1-6-9-7(5-10-6)8(2,3)4;1-5-4-6(2-3-11-5)7(8,9)10;1-5-4-6(9-10-5)7(2,3)8;1-5-8-9-6(10-5)7(2,3)4;1-5-8-6(9-10-5)7(2,3)4;1-6(2)9-5-7(3)4-8-9;1-5(2)7-4-6(3)9-8-7;1-5(2)9-4-6(3)7-8-9;1-3-2-4(9-10-3)5(6,7)8;1-2-8-9-3(10-2)4(5,6)7/h5-7H,1-4H3;2*6H,1-5H3;5-6H,1-4H3;5H,6H2,1-4H3;6H,5H2,1-4H3;1-5H3;5H,1-4H3,(H,9,10);5-6H,1-4H3;2*5H,1-4H3;5-6H,4H2,1-3H3;5H,1-4H3;2-4H,1H3;4H,1-3H3;2*1-4H3;4-6H,1-3H3;2*4-5H,1-3H3;2H,1H3;1H3 |
| InChIKey | IXFJCFAOLFHYID-UHFFFAOYSA-N |
| XLogP | 48.04 |
| TPSA | 506.73 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 45 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 225 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3223.46 |
| LogP ≤ 5 | 48.04 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 45 |
Frequently Asked Questions
What is the IUPAC name of 5-tert-butyl-2,3-dimethylfuran;3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-4,5-dimethyl-1,2,4-triazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyridine;4-tert-butyl-6-methylpyrimidine;2-tert-butyl-5-methyl-1,3,4-thiadiazole;3-tert-butyl-5-methyl-1,2,4-thiadiazole;4-tert-butyl-2-methyl-1,3-thiazole;4,5-dimethyl-1-propan-2-ylpyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;3-(2-fluoropropan-2-yl)-5-methyl-1,2-oxazole;5-methyl-3-(2-methylbutan-2-yl)-1,2-oxazole;3-methyl-5-(2-methylpropyl)-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;4-methyl-1-propan-2-yltriazole;5-methyl-3-(trifluoromethyl)-1,2-oxazole;2-methyl-4-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 5-tert-butyl-2,3-dimethylfuran;3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-4,5-dimethyl-1,2,4-triazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyridine;4-tert-butyl-6-methylpyrimidine;2-tert-butyl-5-methyl-1,3,4-thiadiazole;3-tert-butyl-5-methyl-1,2,4-thiadiazole;4-tert-butyl-2-methyl-1,3-thiazole;4,5-dimethyl-1-propan-2-ylpyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;3-(2-fluoropropan-2-yl)-5-methyl-1,2-oxazole;5-methyl-3-(2-methylbutan-2-yl)-1,2-oxazole;3-methyl-5-(2-methylpropyl)-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;4-methyl-1-propan-2-yltriazole;5-methyl-3-(trifluoromethyl)-1,2-oxazole;2-methyl-4-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 158832470) is 5-tert-butyl-2,3-dimethylfuran;3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-4,5-dimethyl-1,2,4-triazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyridine;4-tert-butyl-6-methylpyrimidine;2-tert-butyl-5-methyl-1,3,4-thiadiazole;3-tert-butyl-5-methyl-1,2,4-thiadiazole;4-tert-butyl-2-methyl-1,3-thiazole;4,5-dimethyl-1-propan-2-ylpyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;3-(2-fluoropropan-2-yl)-5-methyl-1,2-oxazole;5-methyl-3-(2-methylbutan-2-yl)-1,2-oxazole;3-methyl-5-(2-methylpropyl)-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;4-methyl-1-propan-2-yltriazole;5-methyl-3-(trifluoromethyl)-1,2-oxazole;2-methyl-4-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 5-tert-butyl-2,3-dimethylfuran;3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-4,5-dimethyl-1,2,4-triazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyridine;4-tert-butyl-6-methylpyrimidine;2-tert-butyl-5-methyl-1,3,4-thiadiazole;3-tert-butyl-5-methyl-1,2,4-thiadiazole;4-tert-butyl-2-methyl-1,3-thiazole;4,5-dimethyl-1-propan-2-ylpyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;3-(2-fluoropropan-2-yl)-5-methyl-1,2-oxazole;5-methyl-3-(2-methylbutan-2-yl)-1,2-oxazole;3-methyl-5-(2-methylpropyl)-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;4-methyl-1-propan-2-yltriazole;5-methyl-3-(trifluoromethyl)-1,2-oxazole;2-methyl-4-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 5-tert-butyl-2,3-dimethylfuran;3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-4,5-dimethyl-1,2,4-triazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyridine;4-tert-butyl-6-methylpyrimidine;2-tert-butyl-5-methyl-1,3,4-thiadiazole;3-tert-butyl-5-methyl-1,2,4-thiadiazole;4-tert-butyl-2-methyl-1,3-thiazole;4,5-dimethyl-1-propan-2-ylpyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;3-(2-fluoropropan-2-yl)-5-methyl-1,2-oxazole;5-methyl-3-(2-methylbutan-2-yl)-1,2-oxazole;3-methyl-5-(2-methylpropyl)-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;4-methyl-1-propan-2-yltriazole;5-methyl-3-(trifluoromethyl)-1,2-oxazole;2-methyl-4-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole is CCC(C)(C)c1cc(C)on1.Cc1cc(C(C)(C)C)n[nH]1.Cc1cc(C(C)(C)C)ncn1.Cc1cc(C(C)(C)C)nn1C.Cc1cc(C(C)(C)C)no1.Cc1cc(C(C)(C)C)oc1C.Cc1cc(C(C)(C)C)on1.Cc1cc(C(C)(C)F)no1.Cc1cc(C(C)C)no1.Cc1cc(C(F)(F)F)ccn1.Cc1cc(C(F)(F)F)no1.Cc1cc(CC(C)(C)C)no1.Cc1cc(CC(C)C)on1.Cc1ccnc(C(C)(C)C)c1.Cc1cn(C(C)C)nn1.Cc1cnn(C(C)C)c1.Cc1cnn(C(C)C)c1C.Cc1nc(C(C)(C)C)cs1.Cc1nc(C(C)(C)C)ns1.Cc1nnc(C(C)(C)C)n1C.Cc1nnc(C(C)(C)C)s1.Cc1nnc(C(F)(F)F)s1.
What is the InChIKey of 5-tert-butyl-2,3-dimethylfuran;3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-4,5-dimethyl-1,2,4-triazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyridine;4-tert-butyl-6-methylpyrimidine;2-tert-butyl-5-methyl-1,3,4-thiadiazole;3-tert-butyl-5-methyl-1,2,4-thiadiazole;4-tert-butyl-2-methyl-1,3-thiazole;4,5-dimethyl-1-propan-2-ylpyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;3-(2-fluoropropan-2-yl)-5-methyl-1,2-oxazole;5-methyl-3-(2-methylbutan-2-yl)-1,2-oxazole;3-methyl-5-(2-methylpropyl)-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;4-methyl-1-propan-2-yltriazole;5-methyl-3-(trifluoromethyl)-1,2-oxazole;2-methyl-4-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is IXFJCFAOLFHYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N.C10H16O.C9H16N2.C9H14N2.2C9H15NO.C8H15N3.2C8H14N2.3C8H13NO.C8H13NS.C7H6F3N.C7H10FNO.2C7H12N2S.C7H12N2.C7H11NO.C6H11N3.C5H4F3NO.C4H3F3N2S/c1-8-5-6-11-9(7-8)10(2,3)4;1-7-6-9(10(3,4)5)11-8(7)2;1-7-6-8(9(2,3)4)10-11(7)5;1-7-5-8(9(2,3)4)11-6-10-7;1-7-5-8(10-11-7)6-9(2,3)4;1-5-9(3,4)8-6-7(2)11-10-8;1-6-9-10-7(11(6)5)8(2,3)4;1-6-5-7(10-9-6)8(2,3)4;1-6(2)10-8(4)7(3)5-9-10;1-6-5-7(9-10-6)8(2,3)4;1-6-5-7(10-9-6)8(2,3)4;1-6(2)4-8-5-7(3)9-10-8;1-6-9-7(5-10-6)8(2,3)4;1-5-4-6(2-3-11-5)7(8,9)10;1-5-4-6(9-10-5)7(2,3)8;1-5-8-9-6(10-5)7(2,3)4;1-5-8-6(9-10-5)7(2,3)4;1-6(2)9-5-7(3)4-8-9;1-5(2)7-4-6(3)9-8-7;1-5(2)9-4-6(3)7-8-9;1-3-2-4(9-10-3)5(6,7)8;1-2-8-9-3(10-2)4(5,6)7/h5-7H,1-4H3;2*6H,1-5H3;5-6H,1-4H3;5H,6H2,1-4H3;6H,5H2,1-4H3;1-5H3;5H,1-4H3,(H,9,10);5-6H,1-4H3;2*5H,1-4H3;5-6H,4H2,1-3H3;5H,1-4H3;2-4H,1H3;4H,1-3H3;2*1-4H3;4-6H,1-3H3;2*4-5H,1-3H3;2H,1H3;1H3.
What are the key properties of 5-tert-butyl-2,3-dimethylfuran;3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-4,5-dimethyl-1,2,4-triazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyridine;4-tert-butyl-6-methylpyrimidine;2-tert-butyl-5-methyl-1,3,4-thiadiazole;3-tert-butyl-5-methyl-1,2,4-thiadiazole;4-tert-butyl-2-methyl-1,3-thiazole;4,5-dimethyl-1-propan-2-ylpyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;3-(2-fluoropropan-2-yl)-5-methyl-1,2-oxazole;5-methyl-3-(2-methylbutan-2-yl)-1,2-oxazole;3-methyl-5-(2-methylpropyl)-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;4-methyl-1-propan-2-yltriazole;5-methyl-3-(trifluoromethyl)-1,2-oxazole;2-methyl-4-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
5-tert-butyl-2,3-dimethylfuran;3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-4,5-dimethyl-1,2,4-triazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyridine;4-tert-butyl-6-methylpyrimidine;2-tert-butyl-5-methyl-1,3,4-thiadiazole;3-tert-butyl-5-methyl-1,2,4-thiadiazole;4-tert-butyl-2-methyl-1,3-thiazole;4,5-dimethyl-1-propan-2-ylpyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;3-(2-fluoropropan-2-yl)-5-methyl-1,2-oxazole;5-methyl-3-(2-methylbutan-2-yl)-1,2-oxazole;3-methyl-5-(2-methylpropyl)-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;4-methyl-1-propan-2-yltriazole;5-methyl-3-(trifluoromethyl)-1,2-oxazole;2-methyl-4-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 3223.46 g/mol, XLogP of 48.04, 10 rotatable bonds, 1 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2,3-dimethylfuran;3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-4,5-dimethyl-1,2,4-triazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyridine;4-tert-butyl-6-methylpyrimidine;2-tert-butyl-5-methyl-1,3,4-thiadiazole;3-tert-butyl-5-methyl-1,2,4-thiadiazole;4-tert-butyl-2-methyl-1,3-thiazole;4,5-dimethyl-1-propan-2-ylpyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;3-(2-fluoropropan-2-yl)-5-methyl-1,2-oxazole;5-methyl-3-(2-methylbutan-2-yl)-1,2-oxazole;3-methyl-5-(2-methylpropyl)-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-1-propan-2-ylpyrazole;4-methyl-1-propan-2-yltriazole;5-methyl-3-(trifluoromethyl)-1,2-oxazole;2-methyl-4-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 158832470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158832470 — identifiers, structure, computed properties (public domain)
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