3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;N-ethyl-N',2-dimethylpropanimidamide;N-ethylpropane-2-sulfonamide;N-ethyl-1-propan-2-ylcyclopropan-1-amine;N-ethyl-1,1,1-trifluoro-3-methylbutan-2-amine;(Z)-3-fluoro-2-methylhex-3-ene;(1E)-N-methoxy-2-methylpropanimidoyl cyanide;(1Z)-N-methoxy-2-methylpropanimidoyl cyanide;3-methoxy-5-propan-2-yl-1,2-oxazole;3-methyl-3-(2-methylpropoxy)oxetane;3-methyl-N-(2-methylpropyl)oxetan-3-amine;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;N-methyl-4-propan-2-yl-1,3-oxazol-2-amine;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;propan-2-yl benzoate;propan-2-yl 4-fluorobenzoate;4-propan-2-yl-2H-imidazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;3-propan-2-yl-4H-pyrazole;propan-2-yl pyridine-3-carboxylate

C169H287F5N32O22S — CID 158836701

IUPAC3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;N-ethyl-N',2-dimethylpropanimidamide;N-ethylpropane-2-sulfonamide;N-ethyl-1-propan-2-ylcyclopropan-1-amine;N-ethyl-1,1,1-trifluoro-3-methylbutan-2-amine;(Z)-3-fluoro-2-methylhex-3-ene;(1E)-N-methoxy-2-methylpropanimidoyl cyanide;(1Z)-N-methoxy-2-methylpropanimidoyl cyanide;3-methoxy-5-propan-2-yl-1,2-oxazole;3-methyl-3-(2-methylpropoxy)oxetane;3-methyl-N-(2-methylpropyl)oxetan-3-amine;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;N-methyl-4-propan-2-yl-1,3-oxazol-2-amine;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;propan-2-yl benzoate;propan-2-yl 4-fluorobenzoate;4-propan-2-yl-2H-imidazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;3-propan-2-yl-4H-pyrazole;propan-2-yl pyridine-3-carboxylate
SMILESCC(C)C1=NCN=C1.CC(C)C1=NN=CC1.CC(C)CNC1(C)COC1.CC(C)COC1(C)COC1.CC(C)OC(=O)c1ccc(F)cc1.CC(C)OC(=O)c1ccccc1.CC(C)OC(=O)c1cccnc1.CC(C)c1ccon1.CC(C)c1cnccn1.CC/C=C(\F)C(C)C.CCN/C(=N/C)C(C)C.CCNC(C(C)C)C(F)(F)F.CCNC1(C(C)C)CC1.CCNS(=O)(=O)C(C)C.CNc1nc(C(C)C)co1.CO/N=C(/C#N)C(C)C.CO/N=C(\C#N)C(C)C.COc1cc(C(C)C)on1.Cc1cc(C(C)C)no1.Cc1cc(C(C)C)on1.Cc1nc(C(C)C)no1.Cc1nc(C)n(C(C)C)n1.Cc1nnc(C(C)C)o1.Cc1noc(C(C)C)n1
InChIInChI=1S/C10H11FO2.C10H12O2.C9H11NO2.C8H17NO.C8H17N.C8H16O2.C7H14F3N.C7H13F.C7H13N3.C7H12N2O.C7H10N2.C7H16N2.C7H11NO2.2C7H11NO.5C6H10N2O.2C6H10N2.C6H9NO.C5H13NO2S/c1-7(2)13-10(12)8-3-5-9(11)6-4-8;1-8(2)12-10(11)9-6-4-3-5-7-9;1-7(2)12-9(11)8-4-3-5-10-6-8;1-7(2)4-9-8(3)5-10-6-8;1-4-9-8(5-6-8)7(2)3;1-7(2)4-10-8(3)5-9-6-8;1-4-11-6(5(2)3)7(8,9)10;1-4-5-7(8)6(2)3;1-5(2)10-7(4)8-6(3)9-10;1-5(2)6-4-10-7(8-3)9-6;1-6(2)7-5-8-3-4-9-7;1-5-9-7(8-4)6(2)3;1-5(2)6-4-7(9-3)8-10-6;1-5(2)7-4-6(3)9-8-7;1-5(2)7-4-6(3)8-9-7;1-4(2)6-8-7-5(3)9-6;1-4(2)6-7-5(3)9-8-6;1-4(2)6-7-5(3)8-9-6;2*1-5(2)6(4-7)8-9-3;1-5(2)6-3-7-4-8-6;1-5(2)6-3-4-7-8-6;1-5(2)6-3-4-8-7-6;1-4-6-9(7,8)5(2)3/h3-7H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;7,9H,4-6H2,1-3H3;7,9H,4-6H2,1-3H3;7H,4-6H2,1-3H3;5-6,11H,4H2,1-3H3;5-6H,4H2,1-3H3;5H,1-4H3;4-5H,1-3H3,(H,8,9);3-6H,1-2H3;6H,5H2,1-4H3,(H,8,9);4-5H,1-3H3;2*4-5H,1-3H3;3*4H,1-3H3;2*5H,1-3H3;3,5H,4H2,1-2H3;4-5H,3H2,1-2H3;3-5H,1-2H3;5-6H,4H2,1-3H3/b;;;;;;;7-5-;;;;;;;;;;;8-6+;8-6-;;;;
InChIKeyIXSPRFKNGNVOGP-SIMLIJNNSA-N
MW3246.41 g/mol
LogP39.42
Rot. Bonds43

About 3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;N-ethyl-N',2-dimethylpropanimidamide;N-ethylpropane-2-sulfonamide;N-ethyl-1-propan-2-ylcyclopropan-1-amine;N-ethyl-1,1,1-trifluoro-3-methylbutan-2-amine;(Z)-3-fluoro-2-methylhex-3-ene;(1E)-N-methoxy-2-methylpropanimidoyl cyanide;(1Z)-N-methoxy-2-methylpropanimidoyl cyanide;3-methoxy-5-propan-2-yl-1,2-oxazole;3-methyl-3-(2-methylpropoxy)oxetane;3-methyl-N-(2-methylpropyl)oxetan-3-amine;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;N-methyl-4-propan-2-yl-1,3-oxazol-2-amine;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;propan-2-yl benzoate;propan-2-yl 4-fluorobenzoate;4-propan-2-yl-2H-imidazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;3-propan-2-yl-4H-pyrazole;propan-2-yl pyridine-3-carboxylate

3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;N-ethyl-N',2-dimethylpropanimidamide;N-ethylpropane-2-sulfonamide;N-ethyl-1-propan-2-ylcyclopropan-1-amine;N-ethyl-1,1,1-trifluoro-3-methylbutan-2-amine;(Z)-3-fluoro-2-methylhex-3-ene;(1E)-N-methoxy-2-methylpropanimidoyl cyanide;(1Z)-N-methoxy-2-methylpropanimidoyl cyanide;3-methoxy-5-propan-2-yl-1,2-oxazole;3-methyl-3-(2-methylpropoxy)oxetane;3-methyl-N-(2-methylpropyl)oxetan-3-amine;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;N-methyl-4-propan-2-yl-1,3-oxazol-2-amine;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;propan-2-yl benzoate;propan-2-yl 4-fluorobenzoate;4-propan-2-yl-2H-imidazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;3-propan-2-yl-4H-pyrazole;propan-2-yl pyridine-3-carboxylate (PubChem CID 158836701) has the molecular formula C169H287F5N32O22S and a molecular weight of 3246.41 g/mol. Its IUPAC name is 3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;N-ethyl-N',2-dimethylpropanimidamide;N-ethylpropane-2-sulfonamide;N-ethyl-1-propan-2-ylcyclopropan-1-amine;N-ethyl-1,1,1-trifluoro-3-methylbutan-2-amine;(Z)-3-fluoro-2-methylhex-3-ene;(1E)-N-methoxy-2-methylpropanimidoyl cyanide;(1Z)-N-methoxy-2-methylpropanimidoyl cyanide;3-methoxy-5-propan-2-yl-1,2-oxazole;3-methyl-3-(2-methylpropoxy)oxetane;3-methyl-N-(2-methylpropyl)oxetan-3-amine;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;N-methyl-4-propan-2-yl-1,3-oxazol-2-amine;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;propan-2-yl benzoate;propan-2-yl 4-fluorobenzoate;4-propan-2-yl-2H-imidazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;3-propan-2-yl-4H-pyrazole;propan-2-yl pyridine-3-carboxylate.

Molecular Properties

Compound Name3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;N-ethyl-N',2-dimethylpropanimidamide;N-ethylpropane-2-sulfonamide;N-ethyl-1-propan-2-ylcyclopropan-1-amine;N-ethyl-1,1,1-trifluoro-3-methylbutan-2-amine;(Z)-3-fluoro-2-methylhex-3-ene;(1E)-N-methoxy-2-methylpropanimidoyl cyanide;(1Z)-N-methoxy-2-methylpropanimidoyl cyanide;3-methoxy-5-propan-2-yl-1,2-oxazole;3-methyl-3-(2-methylpropoxy)oxetane;3-methyl-N-(2-methylpropyl)oxetan-3-amine;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;N-methyl-4-propan-2-yl-1,3-oxazol-2-amine;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;propan-2-yl benzoate;propan-2-yl 4-fluorobenzoate;4-propan-2-yl-2H-imidazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;3-propan-2-yl-4H-pyrazole;propan-2-yl pyridine-3-carboxylate
PubChem CID158836701
Molecular FormulaC169H287F5N32O22S
Molecular Weight3246.41 g/mol
Exact Mass3244.20
IUPAC Name3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;N-ethyl-N',2-dimethylpropanimidamide;N-ethylpropane-2-sulfonamide;N-ethyl-1-propan-2-ylcyclopropan-1-amine;N-ethyl-1,1,1-trifluoro-3-methylbutan-2-amine;(Z)-3-fluoro-2-methylhex-3-ene;(1E)-N-methoxy-2-methylpropanimidoyl cyanide;(1Z)-N-methoxy-2-methylpropanimidoyl cyanide;3-methoxy-5-propan-2-yl-1,2-oxazole;3-methyl-3-(2-methylpropoxy)oxetane;3-methyl-N-(2-methylpropyl)oxetan-3-amine;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;N-methyl-4-propan-2-yl-1,3-oxazol-2-amine;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;propan-2-yl benzoate;propan-2-yl 4-fluorobenzoate;4-propan-2-yl-2H-imidazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;3-propan-2-yl-4H-pyrazole;propan-2-yl pyridine-3-carboxylate
SMILESCC(C)C1=NCN=C1.CC(C)C1=NN=CC1.CC(C)CNC1(C)COC1.CC(C)COC1(C)COC1.CC(C)OC(=O)c1ccc(F)cc1.CC(C)OC(=O)c1ccccc1.CC(C)OC(=O)c1cccnc1.CC(C)c1ccon1.CC(C)c1cnccn1.CC/C=C(\F)C(C)C.CCN/C(=N/C)C(C)C.CCNC(C(C)C)C(F)(F)F.CCNC1(C(C)C)CC1.CCNS(=O)(=O)C(C)C.CNc1nc(C(C)C)co1.CO/N=C(/C#N)C(C)C.CO/N=C(\C#N)C(C)C.COc1cc(C(C)C)on1.Cc1cc(C(C)C)no1.Cc1cc(C(C)C)on1.Cc1nc(C(C)C)no1.Cc1nc(C)n(C(C)C)n1.Cc1nnc(C(C)C)o1.Cc1noc(C(C)C)n1
InChIInChI=1S/C10H11FO2.C10H12O2.C9H11NO2.C8H17NO.C8H17N.C8H16O2.C7H14F3N.C7H13F.C7H13N3.C7H12N2O.C7H10N2.C7H16N2.C7H11NO2.2C7H11NO.5C6H10N2O.2C6H10N2.C6H9NO.C5H13NO2S/c1-7(2)13-10(12)8-3-5-9(11)6-4-8;1-8(2)12-10(11)9-6-4-3-5-7-9;1-7(2)12-9(11)8-4-3-5-10-6-8;1-7(2)4-9-8(3)5-10-6-8;1-4-9-8(5-6-8)7(2)3;1-7(2)4-10-8(3)5-9-6-8;1-4-11-6(5(2)3)7(8,9)10;1-4-5-7(8)6(2)3;1-5(2)10-7(4)8-6(3)9-10;1-5(2)6-4-10-7(8-3)9-6;1-6(2)7-5-8-3-4-9-7;1-5-9-7(8-4)6(2)3;1-5(2)6-4-7(9-3)8-10-6;1-5(2)7-4-6(3)9-8-7;1-5(2)7-4-6(3)8-9-7;1-4(2)6-8-7-5(3)9-6;1-4(2)6-7-5(3)9-8-6;1-4(2)6-7-5(3)8-9-6;2*1-5(2)6(4-7)8-9-3;1-5(2)6-3-7-4-8-6;1-5(2)6-3-4-7-8-6;1-5(2)6-3-4-8-7-6;1-4-6-9(7,8)5(2)3/h3-7H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;7,9H,4-6H2,1-3H3;7,9H,4-6H2,1-3H3;7H,4-6H2,1-3H3;5-6,11H,4H2,1-3H3;5-6H,4H2,1-3H3;5H,1-4H3;4-5H,1-3H3,(H,8,9);3-6H,1-2H3;6H,5H2,1-4H3,(H,8,9);4-5H,1-3H3;2*4-5H,1-3H3;3*4H,1-3H3;2*5H,1-3H3;3,5H,4H2,1-2H3;4-5H,3H2,1-2H3;3-5H,1-2H3;5-6H,4H2,1-3H3/b;;;;;;;7-5-;;;;;;;;;;;8-6+;8-6-;;;;
InChIKeyIXSPRFKNGNVOGP-SIMLIJNNSA-N
XLogP39.42
TPSA690.99 Ų
H-Bond Donors6
H-Bond Acceptors52
Rotatable Bonds43
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003246.41
LogP ≤ 539.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;N-ethyl-N',2-dimethylpropanimidamide;N-ethylpropane-2-sulfonamide;N-ethyl-1-propan-2-ylcyclopropan-1-amine;N-ethyl-1,1,1-trifluoro-3-methylbutan-2-amine;(Z)-3-fluoro-2-methylhex-3-ene;(1E)-N-methoxy-2-methylpropanimidoyl cyanide;(1Z)-N-methoxy-2-methylpropanimidoyl cyanide;3-methoxy-5-propan-2-yl-1,2-oxazole;3-methyl-3-(2-methylpropoxy)oxetane;3-methyl-N-(2-methylpropyl)oxetan-3-amine;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;N-methyl-4-propan-2-yl-1,3-oxazol-2-amine;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;propan-2-yl benzoate;propan-2-yl 4-fluorobenzoate;4-propan-2-yl-2H-imidazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;3-propan-2-yl-4H-pyrazole;propan-2-yl pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;N-ethyl-N',2-dimethylpropanimidamide;N-ethylpropane-2-sulfonamide;N-ethyl-1-propan-2-ylcyclopropan-1-amine;N-ethyl-1,1,1-trifluoro-3-methylbutan-2-amine;(Z)-3-fluoro-2-methylhex-3-ene;(1E)-N-methoxy-2-methylpropanimidoyl cyanide;(1Z)-N-methoxy-2-methylpropanimidoyl cyanide;3-methoxy-5-propan-2-yl-1,2-oxazole;3-methyl-3-(2-methylpropoxy)oxetane;3-methyl-N-(2-methylpropyl)oxetan-3-amine;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;N-methyl-4-propan-2-yl-1,3-oxazol-2-amine;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;propan-2-yl benzoate;propan-2-yl 4-fluorobenzoate;4-propan-2-yl-2H-imidazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;3-propan-2-yl-4H-pyrazole;propan-2-yl pyridine-3-carboxylate?
The IUPAC name of 3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;N-ethyl-N',2-dimethylpropanimidamide;N-ethylpropane-2-sulfonamide;N-ethyl-1-propan-2-ylcyclopropan-1-amine;N-ethyl-1,1,1-trifluoro-3-methylbutan-2-amine;(Z)-3-fluoro-2-methylhex-3-ene;(1E)-N-methoxy-2-methylpropanimidoyl cyanide;(1Z)-N-methoxy-2-methylpropanimidoyl cyanide;3-methoxy-5-propan-2-yl-1,2-oxazole;3-methyl-3-(2-methylpropoxy)oxetane;3-methyl-N-(2-methylpropyl)oxetan-3-amine;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;N-methyl-4-propan-2-yl-1,3-oxazol-2-amine;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;propan-2-yl benzoate;propan-2-yl 4-fluorobenzoate;4-propan-2-yl-2H-imidazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;3-propan-2-yl-4H-pyrazole;propan-2-yl pyridine-3-carboxylate (CID 158836701) is 3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;N-ethyl-N',2-dimethylpropanimidamide;N-ethylpropane-2-sulfonamide;N-ethyl-1-propan-2-ylcyclopropan-1-amine;N-ethyl-1,1,1-trifluoro-3-methylbutan-2-amine;(Z)-3-fluoro-2-methylhex-3-ene;(1E)-N-methoxy-2-methylpropanimidoyl cyanide;(1Z)-N-methoxy-2-methylpropanimidoyl cyanide;3-methoxy-5-propan-2-yl-1,2-oxazole;3-methyl-3-(2-methylpropoxy)oxetane;3-methyl-N-(2-methylpropyl)oxetan-3-amine;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;N-methyl-4-propan-2-yl-1,3-oxazol-2-amine;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;propan-2-yl benzoate;propan-2-yl 4-fluorobenzoate;4-propan-2-yl-2H-imidazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;3-propan-2-yl-4H-pyrazole;propan-2-yl pyridine-3-carboxylate.
What is the SMILES notation for 3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;N-ethyl-N',2-dimethylpropanimidamide;N-ethylpropane-2-sulfonamide;N-ethyl-1-propan-2-ylcyclopropan-1-amine;N-ethyl-1,1,1-trifluoro-3-methylbutan-2-amine;(Z)-3-fluoro-2-methylhex-3-ene;(1E)-N-methoxy-2-methylpropanimidoyl cyanide;(1Z)-N-methoxy-2-methylpropanimidoyl cyanide;3-methoxy-5-propan-2-yl-1,2-oxazole;3-methyl-3-(2-methylpropoxy)oxetane;3-methyl-N-(2-methylpropyl)oxetan-3-amine;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;N-methyl-4-propan-2-yl-1,3-oxazol-2-amine;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;propan-2-yl benzoate;propan-2-yl 4-fluorobenzoate;4-propan-2-yl-2H-imidazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;3-propan-2-yl-4H-pyrazole;propan-2-yl pyridine-3-carboxylate?
The canonical SMILES for 3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;N-ethyl-N',2-dimethylpropanimidamide;N-ethylpropane-2-sulfonamide;N-ethyl-1-propan-2-ylcyclopropan-1-amine;N-ethyl-1,1,1-trifluoro-3-methylbutan-2-amine;(Z)-3-fluoro-2-methylhex-3-ene;(1E)-N-methoxy-2-methylpropanimidoyl cyanide;(1Z)-N-methoxy-2-methylpropanimidoyl cyanide;3-methoxy-5-propan-2-yl-1,2-oxazole;3-methyl-3-(2-methylpropoxy)oxetane;3-methyl-N-(2-methylpropyl)oxetan-3-amine;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;N-methyl-4-propan-2-yl-1,3-oxazol-2-amine;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;propan-2-yl benzoate;propan-2-yl 4-fluorobenzoate;4-propan-2-yl-2H-imidazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;3-propan-2-yl-4H-pyrazole;propan-2-yl pyridine-3-carboxylate is CC(C)C1=NCN=C1.CC(C)C1=NN=CC1.CC(C)CNC1(C)COC1.CC(C)COC1(C)COC1.CC(C)OC(=O)c1ccc(F)cc1.CC(C)OC(=O)c1ccccc1.CC(C)OC(=O)c1cccnc1.CC(C)c1ccon1.CC(C)c1cnccn1.CC/C=C(\F)C(C)C.CCN/C(=N/C)C(C)C.CCNC(C(C)C)C(F)(F)F.CCNC1(C(C)C)CC1.CCNS(=O)(=O)C(C)C.CNc1nc(C(C)C)co1.CO/N=C(/C#N)C(C)C.CO/N=C(\C#N)C(C)C.COc1cc(C(C)C)on1.Cc1cc(C(C)C)no1.Cc1cc(C(C)C)on1.Cc1nc(C(C)C)no1.Cc1nc(C)n(C(C)C)n1.Cc1nnc(C(C)C)o1.Cc1noc(C(C)C)n1.
What is the InChIKey of 3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;N-ethyl-N',2-dimethylpropanimidamide;N-ethylpropane-2-sulfonamide;N-ethyl-1-propan-2-ylcyclopropan-1-amine;N-ethyl-1,1,1-trifluoro-3-methylbutan-2-amine;(Z)-3-fluoro-2-methylhex-3-ene;(1E)-N-methoxy-2-methylpropanimidoyl cyanide;(1Z)-N-methoxy-2-methylpropanimidoyl cyanide;3-methoxy-5-propan-2-yl-1,2-oxazole;3-methyl-3-(2-methylpropoxy)oxetane;3-methyl-N-(2-methylpropyl)oxetan-3-amine;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;N-methyl-4-propan-2-yl-1,3-oxazol-2-amine;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;propan-2-yl benzoate;propan-2-yl 4-fluorobenzoate;4-propan-2-yl-2H-imidazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;3-propan-2-yl-4H-pyrazole;propan-2-yl pyridine-3-carboxylate?
The InChIKey is IXSPRFKNGNVOGP-SIMLIJNNSA-N. The full InChI is InChI=1S/C10H11FO2.C10H12O2.C9H11NO2.C8H17NO.C8H17N.C8H16O2.C7H14F3N.C7H13F.C7H13N3.C7H12N2O.C7H10N2.C7H16N2.C7H11NO2.2C7H11NO.5C6H10N2O.2C6H10N2.C6H9NO.C5H13NO2S/c1-7(2)13-10(12)8-3-5-9(11)6-4-8;1-8(2)12-10(11)9-6-4-3-5-7-9;1-7(2)12-9(11)8-4-3-5-10-6-8;1-7(2)4-9-8(3)5-10-6-8;1-4-9-8(5-6-8)7(2)3;1-7(2)4-10-8(3)5-9-6-8;1-4-11-6(5(2)3)7(8,9)10;1-4-5-7(8)6(2)3;1-5(2)10-7(4)8-6(3)9-10;1-5(2)6-4-10-7(8-3)9-6;1-6(2)7-5-8-3-4-9-7;1-5-9-7(8-4)6(2)3;1-5(2)6-4-7(9-3)8-10-6;1-5(2)7-4-6(3)9-8-7;1-5(2)7-4-6(3)8-9-7;1-4(2)6-8-7-5(3)9-6;1-4(2)6-7-5(3)9-8-6;1-4(2)6-7-5(3)8-9-6;2*1-5(2)6(4-7)8-9-3;1-5(2)6-3-7-4-8-6;1-5(2)6-3-4-7-8-6;1-5(2)6-3-4-8-7-6;1-4-6-9(7,8)5(2)3/h3-7H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;7,9H,4-6H2,1-3H3;7,9H,4-6H2,1-3H3;7H,4-6H2,1-3H3;5-6,11H,4H2,1-3H3;5-6H,4H2,1-3H3;5H,1-4H3;4-5H,1-3H3,(H,8,9);3-6H,1-2H3;6H,5H2,1-4H3,(H,8,9);4-5H,1-3H3;2*4-5H,1-3H3;3*4H,1-3H3;2*5H,1-3H3;3,5H,4H2,1-2H3;4-5H,3H2,1-2H3;3-5H,1-2H3;5-6H,4H2,1-3H3/b;;;;;;;7-5-;;;;;;;;;;;8-6+;8-6-;;;;.
What are the key properties of 3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;N-ethyl-N',2-dimethylpropanimidamide;N-ethylpropane-2-sulfonamide;N-ethyl-1-propan-2-ylcyclopropan-1-amine;N-ethyl-1,1,1-trifluoro-3-methylbutan-2-amine;(Z)-3-fluoro-2-methylhex-3-ene;(1E)-N-methoxy-2-methylpropanimidoyl cyanide;(1Z)-N-methoxy-2-methylpropanimidoyl cyanide;3-methoxy-5-propan-2-yl-1,2-oxazole;3-methyl-3-(2-methylpropoxy)oxetane;3-methyl-N-(2-methylpropyl)oxetan-3-amine;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;N-methyl-4-propan-2-yl-1,3-oxazol-2-amine;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;propan-2-yl benzoate;propan-2-yl 4-fluorobenzoate;4-propan-2-yl-2H-imidazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;3-propan-2-yl-4H-pyrazole;propan-2-yl pyridine-3-carboxylate?
3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;N-ethyl-N',2-dimethylpropanimidamide;N-ethylpropane-2-sulfonamide;N-ethyl-1-propan-2-ylcyclopropan-1-amine;N-ethyl-1,1,1-trifluoro-3-methylbutan-2-amine;(Z)-3-fluoro-2-methylhex-3-ene;(1E)-N-methoxy-2-methylpropanimidoyl cyanide;(1Z)-N-methoxy-2-methylpropanimidoyl cyanide;3-methoxy-5-propan-2-yl-1,2-oxazole;3-methyl-3-(2-methylpropoxy)oxetane;3-methyl-N-(2-methylpropyl)oxetan-3-amine;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;N-methyl-4-propan-2-yl-1,3-oxazol-2-amine;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;propan-2-yl benzoate;propan-2-yl 4-fluorobenzoate;4-propan-2-yl-2H-imidazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;3-propan-2-yl-4H-pyrazole;propan-2-yl pyridine-3-carboxylate has a molecular weight of 3246.41 g/mol, XLogP of 39.42, 43 rotatable bonds, 6 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;N-ethyl-N',2-dimethylpropanimidamide;N-ethylpropane-2-sulfonamide;N-ethyl-1-propan-2-ylcyclopropan-1-amine;N-ethyl-1,1,1-trifluoro-3-methylbutan-2-amine;(Z)-3-fluoro-2-methylhex-3-ene;(1E)-N-methoxy-2-methylpropanimidoyl cyanide;(1Z)-N-methoxy-2-methylpropanimidoyl cyanide;3-methoxy-5-propan-2-yl-1,2-oxazole;3-methyl-3-(2-methylpropoxy)oxetane;3-methyl-N-(2-methylpropyl)oxetan-3-amine;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;N-methyl-4-propan-2-yl-1,3-oxazol-2-amine;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;propan-2-yl benzoate;propan-2-yl 4-fluorobenzoate;4-propan-2-yl-2H-imidazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;3-propan-2-yl-4H-pyrazole;propan-2-yl pyridine-3-carboxylate is sourced from PubChem (CID 158836701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).