1,2-dimethyl-5-propan-2-ylimidazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;1-methyl-5-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1-methyl-4-propan-2-yltriazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1,3-oxazole;4-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole
C72H122N22O2S2 — CID 157169197
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1,2-dimethyl-5-propan-2-ylimidazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;1-methyl-5-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1-methyl-4-propan-2-yltriazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1,3-oxazole;4-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole
SMILESCC(C)C1=CCN=C1.CC(C)c1cn(C)nn1.CC(C)c1cncn1C.CC(C)c1cnco1.CC(C)c1cnn(C)c1.CC(C)c1nncn1C.CC(C)c1nncs1.Cc1ncc(C(C)C)n1C.Cc1ncc(C(C)C)o1.Cc1nnc(C(C)C)n1C.Cc1nnc(C(C)C)s1
InChIInChI=1S/C8H14N2.C7H13N3.2C7H12N2.C7H11NO.C7H11N.2C6H11N3.C6H10N2S.C6H9NO.C5H8N2S/c1-6(2)8-5-9-7(3)10(8)4;1-5(2)7-9-8-6(3)10(7)4;1-6(2)7-4-8-5-9(7)3;1-6(2)7-4-8-9(3)5-7;1-5(2)7-4-8-6(3)9-7;1-6(2)7-3-4-8-5-7;1-5(2)6-8-7-4-9(6)3;1-5(2)6-4-9(3)8-7-6;1-4(2)6-8-7-5(3)9-6;1-5(2)6-3-7-4-8-6;1-4(2)5-7-6-3-8-5/h5-6H,1-4H3;5H,1-4H3;2*4-6H,1-3H3;4-5H,1-3H3;3,5-6H,4H2,1-2H3;2*4-5H,1-3H3;4H,1-3H3;3-5H,1-2H3;3-4H,1-2H3
InChIKeyANGKGQCVNWHVEF-UHFFFAOYSA-N
MW1392.05 g/mol
LogP17.25
Rot. Bonds11
About 1,2-dimethyl-5-propan-2-ylimidazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;1-methyl-5-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1-methyl-4-propan-2-yltriazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1,3-oxazole;4-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole
1,2-dimethyl-5-propan-2-ylimidazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;1-methyl-5-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1-methyl-4-propan-2-yltriazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1,3-oxazole;4-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole (PubChem CID 157169197) has the molecular formula C72H122N22O2S2 and a molecular weight of 1392.05 g/mol. Its IUPAC name is 1,2-dimethyl-5-propan-2-ylimidazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;1-methyl-5-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1-methyl-4-propan-2-yltriazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1,3-oxazole;4-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole.
Molecular Properties
| Compound Name | 1,2-dimethyl-5-propan-2-ylimidazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;1-methyl-5-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1-methyl-4-propan-2-yltriazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1,3-oxazole;4-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole |
|---|---|
| PubChem CID | 157169197 |
| Molecular Formula | C72H122N22O2S2 |
| Molecular Weight | 1392.05 g/mol |
| Exact Mass | 1390.96 |
| IUPAC Name | 1,2-dimethyl-5-propan-2-ylimidazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;1-methyl-5-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1-methyl-4-propan-2-yltriazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1,3-oxazole;4-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole |
| SMILES | CC(C)C1=CCN=C1.CC(C)c1cn(C)nn1.CC(C)c1cncn1C.CC(C)c1cnco1.CC(C)c1cnn(C)c1.CC(C)c1nncn1C.CC(C)c1nncs1.Cc1ncc(C(C)C)n1C.Cc1ncc(C(C)C)o1.Cc1nnc(C(C)C)n1C.Cc1nnc(C(C)C)s1 |
| InChI | InChI=1S/C8H14N2.C7H13N3.2C7H12N2.C7H11NO.C7H11N.2C6H11N3.C6H10N2S.C6H9NO.C5H8N2S/c1-6(2)8-5-9-7(3)10(8)4;1-5(2)7-9-8-6(3)10(7)4;1-6(2)7-4-8-5-9(7)3;1-6(2)7-4-8-9(3)5-7;1-5(2)7-4-8-6(3)9-7;1-6(2)7-3-4-8-5-7;1-5(2)6-8-7-4-9(6)3;1-5(2)6-4-9(3)8-7-6;1-4(2)6-8-7-5(3)9-6;1-5(2)6-3-7-4-8-6;1-4(2)5-7-6-3-8-5/h5-6H,1-4H3;5H,1-4H3;2*4-6H,1-3H3;4-5H,1-3H3;3,5-6H,4H2,1-2H3;2*4-5H,1-3H3;4H,1-3H3;3-5H,1-2H3;3-4H,1-2H3 |
| InChIKey | ANGKGQCVNWHVEF-UHFFFAOYSA-N |
| XLogP | 17.25 |
| TPSA | 261.57 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 98 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1392.05 |
| LogP ≤ 5 | 17.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 26 |
Frequently Asked Questions
What is the IUPAC name of 1,2-dimethyl-5-propan-2-ylimidazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;1-methyl-5-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1-methyl-4-propan-2-yltriazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1,3-oxazole;4-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole?
The IUPAC name of 1,2-dimethyl-5-propan-2-ylimidazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;1-methyl-5-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1-methyl-4-propan-2-yltriazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1,3-oxazole;4-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole (CID 157169197) is 1,2-dimethyl-5-propan-2-ylimidazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;1-methyl-5-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1-methyl-4-propan-2-yltriazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1,3-oxazole;4-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 1,2-dimethyl-5-propan-2-ylimidazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;1-methyl-5-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1-methyl-4-propan-2-yltriazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1,3-oxazole;4-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 1,2-dimethyl-5-propan-2-ylimidazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;1-methyl-5-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1-methyl-4-propan-2-yltriazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1,3-oxazole;4-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole is CC(C)C1=CCN=C1.CC(C)c1cn(C)nn1.CC(C)c1cncn1C.CC(C)c1cnco1.CC(C)c1cnn(C)c1.CC(C)c1nncn1C.CC(C)c1nncs1.Cc1ncc(C(C)C)n1C.Cc1ncc(C(C)C)o1.Cc1nnc(C(C)C)n1C.Cc1nnc(C(C)C)s1.
What is the InChIKey of 1,2-dimethyl-5-propan-2-ylimidazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;1-methyl-5-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1-methyl-4-propan-2-yltriazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1,3-oxazole;4-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole?
The InChIKey is ANGKGQCVNWHVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.C7H13N3.2C7H12N2.C7H11NO.C7H11N.2C6H11N3.C6H10N2S.C6H9NO.C5H8N2S/c1-6(2)8-5-9-7(3)10(8)4;1-5(2)7-9-8-6(3)10(7)4;1-6(2)7-4-8-5-9(7)3;1-6(2)7-4-8-9(3)5-7;1-5(2)7-4-8-6(3)9-7;1-6(2)7-3-4-8-5-7;1-5(2)6-8-7-4-9(6)3;1-5(2)6-4-9(3)8-7-6;1-4(2)6-8-7-5(3)9-6;1-5(2)6-3-7-4-8-6;1-4(2)5-7-6-3-8-5/h5-6H,1-4H3;5H,1-4H3;2*4-6H,1-3H3;4-5H,1-3H3;3,5-6H,4H2,1-2H3;2*4-5H,1-3H3;4H,1-3H3;3-5H,1-2H3;3-4H,1-2H3.
What are the key properties of 1,2-dimethyl-5-propan-2-ylimidazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;1-methyl-5-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1-methyl-4-propan-2-yltriazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1,3-oxazole;4-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole?
1,2-dimethyl-5-propan-2-ylimidazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;1-methyl-5-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1-methyl-4-propan-2-yltriazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1,3-oxazole;4-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole has a molecular weight of 1392.05 g/mol, XLogP of 17.25, 11 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-5-propan-2-ylimidazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;1-methyl-5-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1-methyl-4-propan-2-yltriazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1,3-oxazole;4-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 157169197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157169197 — identifiers, structure, computed properties (public domain)
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