3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;4-methyl-N-propan-2-yl-1,3-oxazol-2-amine;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;propan-2-yl 4-fluorobenzoate;5-propan-2-yl-1,2-oxazole;propan-2-yl pyridine-3-carboxylate;1-propan-2-yltriazole

C50H76FN13O6 — CID 157235745

IUPAC3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;4-methyl-N-propan-2-yl-1,3-oxazol-2-amine;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;propan-2-yl 4-fluorobenzoate;5-propan-2-yl-1,2-oxazole;propan-2-yl pyridine-3-carboxylate;1-propan-2-yltriazole
SMILESCC(C)OC(=O)c1ccc(F)cc1.CC(C)OC(=O)c1cccnc1.CC(C)c1ccno1.CC(C)n1ccnn1.Cc1coc(NC(C)C)n1.Cc1nc(C(C)C)n[nH]1.Cc1nc(C)n(C(C)C)n1
InChIInChI=1S/C10H11FO2.C9H11NO2.C7H13N3.C7H12N2O.C6H11N3.C6H9NO.C5H9N3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8;1-7(2)12-9(11)8-4-3-5-10-6-8;1-5(2)10-7(4)8-6(3)9-10;1-5(2)8-7-9-6(3)4-10-7;1-4(2)6-7-5(3)8-9-6;1-5(2)6-3-4-7-8-6;1-5(2)8-4-3-6-7-8/h3-7H,1-2H3;3-7H,1-2H3;5H,1-4H3;4-5H,1-3H3,(H,8,9);4H,1-3H3,(H,7,8,9);2*3-5H,1-2H3
InChIKeyAUPQINOGQBNHHL-UHFFFAOYSA-N
MW974.24 g/mol
LogP11.21
Rot. Bonds10

About 3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;4-methyl-N-propan-2-yl-1,3-oxazol-2-amine;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;propan-2-yl 4-fluorobenzoate;5-propan-2-yl-1,2-oxazole;propan-2-yl pyridine-3-carboxylate;1-propan-2-yltriazole

3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;4-methyl-N-propan-2-yl-1,3-oxazol-2-amine;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;propan-2-yl 4-fluorobenzoate;5-propan-2-yl-1,2-oxazole;propan-2-yl pyridine-3-carboxylate;1-propan-2-yltriazole (PubChem CID 157235745) has the molecular formula C50H76FN13O6 and a molecular weight of 974.24 g/mol. Its IUPAC name is 3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;4-methyl-N-propan-2-yl-1,3-oxazol-2-amine;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;propan-2-yl 4-fluorobenzoate;5-propan-2-yl-1,2-oxazole;propan-2-yl pyridine-3-carboxylate;1-propan-2-yltriazole.

Molecular Properties

Compound Name3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;4-methyl-N-propan-2-yl-1,3-oxazol-2-amine;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;propan-2-yl 4-fluorobenzoate;5-propan-2-yl-1,2-oxazole;propan-2-yl pyridine-3-carboxylate;1-propan-2-yltriazole
PubChem CID157235745
Molecular FormulaC50H76FN13O6
Molecular Weight974.24 g/mol
Exact Mass973.60
IUPAC Name3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;4-methyl-N-propan-2-yl-1,3-oxazol-2-amine;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;propan-2-yl 4-fluorobenzoate;5-propan-2-yl-1,2-oxazole;propan-2-yl pyridine-3-carboxylate;1-propan-2-yltriazole
SMILESCC(C)OC(=O)c1ccc(F)cc1.CC(C)OC(=O)c1cccnc1.CC(C)c1ccno1.CC(C)n1ccnn1.Cc1coc(NC(C)C)n1.Cc1nc(C(C)C)n[nH]1.Cc1nc(C)n(C(C)C)n1
InChIInChI=1S/C10H11FO2.C9H11NO2.C7H13N3.C7H12N2O.C6H11N3.C6H9NO.C5H9N3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8;1-7(2)12-9(11)8-4-3-5-10-6-8;1-5(2)10-7(4)8-6(3)9-10;1-5(2)8-7-9-6(3)4-10-7;1-4(2)6-7-5(3)8-9-6;1-5(2)6-3-4-7-8-6;1-5(2)8-4-3-6-7-8/h3-7H,1-2H3;3-7H,1-2H3;5H,1-4H3;4-5H,1-3H3,(H,8,9);4H,1-3H3,(H,7,8,9);2*3-5H,1-2H3
InChIKeyAUPQINOGQBNHHL-UHFFFAOYSA-N
XLogP11.21
TPSA232.57 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.24
LogP ≤ 511.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;4-methyl-N-propan-2-yl-1,3-oxazol-2-amine;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;propan-2-yl 4-fluorobenzoate;5-propan-2-yl-1,2-oxazole;propan-2-yl pyridine-3-carboxylate;1-propan-2-yltriazole with MolForge

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Launch Full Analysis

Related Compounds

CID 161810398
CID 161810398
CID 158024979
CID 158024979
bis(2,4-bis(2,2-dimethylpropyl)furan);2,5-bis(2,2-dimethylpropyl)furan;2,5-bis(2,2-dimethylpropyl)-1H-imidazole;bis(2,4-bis(2,2-dimethylpropyl)-1,3-oxazole);bis(2,5-bis(2,2-dimethylpropyl)-1,3-oxazole);bis(3,5-bis(2,2-dimethylpropyl)-1,2-oxazole);1,3-bis(2,2-dimethylpropyl)pyrazole;3,5-bis(2,2-dimethylpropyl)-1H-pyrazole;2,4-bis(2,2-dimethylpropyl)-3H-pyrrole;1,3-bis(2,2-dimethylpropyl)-1,2,4-triazole;1,4-bis(2,2-dimethylpropyl)triazole;2,4-bis(2,2-dimethylpropyl)triazole;3,5-bis(2,2-dimethylpropyl)-1H-1,2,4-triazole
CID 158153375
bis(2,4-bis(2,2-dimethylpropyl)furan);2,5-bis(2,2-dimethylpropyl)furan;bis(2,4-bis(2,2-dimethylpropyl)-1,3-oxazole);bis(2,5-bis(2,2-dimethylpropyl)-1,3-oxazole);bis(3,5-bis(2,2-dimethylpropyl)-1,2-oxazole);1,3-bis(2,2-dimethylpropyl)-1,2,4-triazole;1,4-bis(2,2-dimethylpropyl)triazole;3,5-bis(2,2-dimethylpropyl)-1H-1,2,4-triazole
CID 158685152
bis(2,4-bis(2,2-dimethylpropyl)furan);2,5-bis(2,2-dimethylpropyl)furan;2,4-bis(2,2-dimethylpropyl)-1,3-oxazole;bis(2,5-bis(2,2-dimethylpropyl)-1,3-oxazole);3,5-bis(2,2-dimethylpropyl)-1,2-oxazole;1,3-bis(2,2-dimethylpropyl)-1,2,4-triazole;1,4-bis(2,2-dimethylpropyl)triazole;2,4-bis(2,2-dimethylpropyl)triazole;3,5-bis(2,2-dimethylpropyl)-1H-1,2,4-triazole
CID 158919776
3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2-methyl-5-propan-2-ylfuran;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-2-propan-2-ylpyrrole);2-propan-2-yl-1H-imidazole;2-propan-2-yl-1,3-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-oxazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;2-propan-2-yl-1H-pyrrole
CID 159568907
3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;4-methyl-N-propan-2-yl-1,3-oxazol-2-amine;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;propan-2-yl benzoate;propan-2-yl 4-fluorobenzoate;5-propan-2-yl-1,2-oxazole;propan-2-yl pyridine-3-carboxylate;1-propan-2-yltriazole
CID 159926204
3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;4-methyl-N-propan-2-yl-1,3-oxazol-2-amine;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-1,2-oxazole;propan-2-yl pyridine-3-carboxylate;1-propan-2-yltriazole
CID 160792510
3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;N-ethylpropane-2-sulfonamide;N-ethyl-1-propan-2-ylcyclopropan-1-amine;(Z)-3-fluoro-2-methylhex-3-ene;4-methyl-N-propan-2-yl-1,3-oxazol-2-amine;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;propan-2-yl benzoate;propan-2-yl 4-fluorobenzoate;5-propan-2-yl-1,2-oxazole;propan-2-yl pyridine-3-carboxylate;1-propan-2-yltriazole
CID 160904514
2,3-dimethyl-1-benzofuran;2,3-dimethylfuran;2,4-dimethylfuran;2,5-dimethylfuran;3,4-dimethylfuran;1,2-dimethylimidazole;1,4-dimethylimidazole;1,5-dimethylimidazole;bis(2,5-dimethyl-1H-imidazole);4,5-dimethyl-1H-imidazole;2,4-dimethyl-1,3-oxazole;2,5-dimethyl-1,3-oxazole;3,4-dimethyl-1,2-oxazole;3,5-dimethyl-1,2-oxazole;4,5-dimethyl-1,2-oxazole;4,5-dimethyl-1,3-oxazole;2,3-dimethylpyrazine;2,5-dimethylpyrazine;2,6-dimethylpyrazine;1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;3,5-dimethyl-1H-pyrazole;bis(4,5-dimethyl-1H-pyrazole);1,2-dimethylpyrrole;1,3-dimethylpyrrole;2,3-dimethyl-1H-pyrrole;2,4-dimethyl-1H-pyrrole;2,5-dimethyl-1H-pyrrole;3,4-dimethyl-1H-pyrrole;1,3-dimethyl-1,2,4-triazole;1,5-dimethyl-1,2,4-triazole;3,4-dimethyl-1,2,4-triazole;bis(3,5-dimethyl-1H-1,2,4-triazole)
CID 161356864
2-tert-butylcyclopenta-1,3-diene;bis(2-tert-butylfuran);1-tert-butylimidazole;bis(2-tert-butyl-1H-imidazole);5-tert-butyl-1H-imidazole;3-tert-butyl-1,2,4-oxadiazole;tris(2-tert-butyl-1,3-oxazole);3-tert-butyl-1,2-oxazole;5-tert-butyl-3H-pyrazole;2-tert-butyl-1H-pyrrole;4-tert-butyl-2H-pyrrole;bis(5-tert-butyl-3H-pyrrole);1-tert-butyl-1,2,4-triazole;5-tert-butyl-1H-1,2,4-triazole;methane
CID 162217442
ethane;2-propan-2-yl-3H-isoindol-1-one;2-propan-2-yl-1,3-oxazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-oxazole;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one;5-propan-2-yl-1H-1,2,4-triazole
CID 164091507

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;4-methyl-N-propan-2-yl-1,3-oxazol-2-amine;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;propan-2-yl 4-fluorobenzoate;5-propan-2-yl-1,2-oxazole;propan-2-yl pyridine-3-carboxylate;1-propan-2-yltriazole?
The IUPAC name of 3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;4-methyl-N-propan-2-yl-1,3-oxazol-2-amine;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;propan-2-yl 4-fluorobenzoate;5-propan-2-yl-1,2-oxazole;propan-2-yl pyridine-3-carboxylate;1-propan-2-yltriazole (CID 157235745) is 3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;4-methyl-N-propan-2-yl-1,3-oxazol-2-amine;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;propan-2-yl 4-fluorobenzoate;5-propan-2-yl-1,2-oxazole;propan-2-yl pyridine-3-carboxylate;1-propan-2-yltriazole.
What is the SMILES notation for 3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;4-methyl-N-propan-2-yl-1,3-oxazol-2-amine;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;propan-2-yl 4-fluorobenzoate;5-propan-2-yl-1,2-oxazole;propan-2-yl pyridine-3-carboxylate;1-propan-2-yltriazole?
The canonical SMILES for 3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;4-methyl-N-propan-2-yl-1,3-oxazol-2-amine;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;propan-2-yl 4-fluorobenzoate;5-propan-2-yl-1,2-oxazole;propan-2-yl pyridine-3-carboxylate;1-propan-2-yltriazole is CC(C)OC(=O)c1ccc(F)cc1.CC(C)OC(=O)c1cccnc1.CC(C)c1ccno1.CC(C)n1ccnn1.Cc1coc(NC(C)C)n1.Cc1nc(C(C)C)n[nH]1.Cc1nc(C)n(C(C)C)n1.
What is the InChIKey of 3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;4-methyl-N-propan-2-yl-1,3-oxazol-2-amine;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;propan-2-yl 4-fluorobenzoate;5-propan-2-yl-1,2-oxazole;propan-2-yl pyridine-3-carboxylate;1-propan-2-yltriazole?
The InChIKey is AUPQINOGQBNHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO2.C9H11NO2.C7H13N3.C7H12N2O.C6H11N3.C6H9NO.C5H9N3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8;1-7(2)12-9(11)8-4-3-5-10-6-8;1-5(2)10-7(4)8-6(3)9-10;1-5(2)8-7-9-6(3)4-10-7;1-4(2)6-7-5(3)8-9-6;1-5(2)6-3-4-7-8-6;1-5(2)8-4-3-6-7-8/h3-7H,1-2H3;3-7H,1-2H3;5H,1-4H3;4-5H,1-3H3,(H,8,9);4H,1-3H3,(H,7,8,9);2*3-5H,1-2H3.
What are the key properties of 3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;4-methyl-N-propan-2-yl-1,3-oxazol-2-amine;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;propan-2-yl 4-fluorobenzoate;5-propan-2-yl-1,2-oxazole;propan-2-yl pyridine-3-carboxylate;1-propan-2-yltriazole?
3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;4-methyl-N-propan-2-yl-1,3-oxazol-2-amine;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;propan-2-yl 4-fluorobenzoate;5-propan-2-yl-1,2-oxazole;propan-2-yl pyridine-3-carboxylate;1-propan-2-yltriazole has a molecular weight of 974.24 g/mol, XLogP of 11.21, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;4-methyl-N-propan-2-yl-1,3-oxazol-2-amine;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;propan-2-yl 4-fluorobenzoate;5-propan-2-yl-1,2-oxazole;propan-2-yl pyridine-3-carboxylate;1-propan-2-yltriazole is sourced from PubChem (CID 157235745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).