4-tert-butyl-1,3-dimethyl-5-propan-2-ylpyrazole;4,5-ditert-butyl-1,2-dimethylimidazole;4,5-ditert-butyl-2-methyl-1,3-oxazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-2-methyl-1,3-thiazole;4,5-ditert-butyl-3-methyl-1,2-thiazole;4,5-ditert-butyl-1-methyltriazole;4,5-ditert-butylthiadiazole

C94H169N13O2S3 — CID 160710240

IUPAC4-tert-butyl-1,3-dimethyl-5-propan-2-ylpyrazole;4,5-ditert-butyl-1,2-dimethylimidazole;4,5-ditert-butyl-2-methyl-1,3-oxazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-2-methyl-1,3-thiazole;4,5-ditert-butyl-3-methyl-1,2-thiazole;4,5-ditert-butyl-1-methyltriazole;4,5-ditert-butylthiadiazole
SMILESCC(C)(C)c1nnsc1C(C)(C)C.Cc1nc(C(C)(C)C)c(C(C)(C)C)n1C.Cc1nc(C(C)(C)C)c(C(C)(C)C)o1.Cc1nc(C(C)(C)C)c(C(C)(C)C)s1.Cc1nn(C)c(C(C)C)c1C(C)(C)C.Cc1noc(C(C)(C)C)c1C(C)(C)C.Cc1nsc(C(C)(C)C)c1C(C)(C)C.Cn1nnc(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C13H24N2.C12H22N2.2C12H21NO.2C12H21NS.C11H21N3.C10H18N2S/c1-9-14-10(12(2,3)4)11(15(9)8)13(5,6)7;1-8(2)11-10(12(4,5)6)9(3)13-14(11)7;1-8-13-9(11(2,3)4)10(14-8)12(5,6)7;1-8-9(11(2,3)4)10(14-13-8)12(5,6)7;1-8-13-9(11(2,3)4)10(14-8)12(5,6)7;1-8-9(11(2,3)4)10(14-13-8)12(5,6)7;1-10(2,3)8-9(11(4,5)6)14(7)13-12-8;1-9(2,3)7-8(10(4,5)6)13-12-11-7/h1-8H3;8H,1-7H3;5*1-7H3;1-6H3
InChIKeyRRTKJYIILIVLRU-UHFFFAOYSA-N
MW1609.68 g/mol
LogP27.27
Rot. Bonds1

About 4-tert-butyl-1,3-dimethyl-5-propan-2-ylpyrazole;4,5-ditert-butyl-1,2-dimethylimidazole;4,5-ditert-butyl-2-methyl-1,3-oxazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-2-methyl-1,3-thiazole;4,5-ditert-butyl-3-methyl-1,2-thiazole;4,5-ditert-butyl-1-methyltriazole;4,5-ditert-butylthiadiazole

4-tert-butyl-1,3-dimethyl-5-propan-2-ylpyrazole;4,5-ditert-butyl-1,2-dimethylimidazole;4,5-ditert-butyl-2-methyl-1,3-oxazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-2-methyl-1,3-thiazole;4,5-ditert-butyl-3-methyl-1,2-thiazole;4,5-ditert-butyl-1-methyltriazole;4,5-ditert-butylthiadiazole (PubChem CID 160710240) has the molecular formula C94H169N13O2S3 and a molecular weight of 1609.68 g/mol. Its IUPAC name is 4-tert-butyl-1,3-dimethyl-5-propan-2-ylpyrazole;4,5-ditert-butyl-1,2-dimethylimidazole;4,5-ditert-butyl-2-methyl-1,3-oxazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-2-methyl-1,3-thiazole;4,5-ditert-butyl-3-methyl-1,2-thiazole;4,5-ditert-butyl-1-methyltriazole;4,5-ditert-butylthiadiazole.

Molecular Properties

Compound Name4-tert-butyl-1,3-dimethyl-5-propan-2-ylpyrazole;4,5-ditert-butyl-1,2-dimethylimidazole;4,5-ditert-butyl-2-methyl-1,3-oxazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-2-methyl-1,3-thiazole;4,5-ditert-butyl-3-methyl-1,2-thiazole;4,5-ditert-butyl-1-methyltriazole;4,5-ditert-butylthiadiazole
PubChem CID160710240
Molecular FormulaC94H169N13O2S3
Molecular Weight1609.68 g/mol
Exact Mass1608.27
IUPAC Name4-tert-butyl-1,3-dimethyl-5-propan-2-ylpyrazole;4,5-ditert-butyl-1,2-dimethylimidazole;4,5-ditert-butyl-2-methyl-1,3-oxazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-2-methyl-1,3-thiazole;4,5-ditert-butyl-3-methyl-1,2-thiazole;4,5-ditert-butyl-1-methyltriazole;4,5-ditert-butylthiadiazole
SMILESCC(C)(C)c1nnsc1C(C)(C)C.Cc1nc(C(C)(C)C)c(C(C)(C)C)n1C.Cc1nc(C(C)(C)C)c(C(C)(C)C)o1.Cc1nc(C(C)(C)C)c(C(C)(C)C)s1.Cc1nn(C)c(C(C)C)c1C(C)(C)C.Cc1noc(C(C)(C)C)c1C(C)(C)C.Cc1nsc(C(C)(C)C)c1C(C)(C)C.Cn1nnc(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C13H24N2.C12H22N2.2C12H21NO.2C12H21NS.C11H21N3.C10H18N2S/c1-9-14-10(12(2,3)4)11(15(9)8)13(5,6)7;1-8(2)11-10(12(4,5)6)9(3)13-14(11)7;1-8-13-9(11(2,3)4)10(14-8)12(5,6)7;1-8-9(11(2,3)4)10(14-13-8)12(5,6)7;1-8-13-9(11(2,3)4)10(14-8)12(5,6)7;1-8-9(11(2,3)4)10(14-13-8)12(5,6)7;1-10(2,3)8-9(11(4,5)6)14(7)13-12-8;1-9(2,3)7-8(10(4,5)6)13-12-11-7/h1-8H3;8H,1-7H3;5*1-7H3;1-6H3
InChIKeyRRTKJYIILIVLRU-UHFFFAOYSA-N
XLogP27.27
TPSA169.97 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds1
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001609.68
LogP ≤ 527.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 4-tert-butyl-1,3-dimethyl-5-propan-2-ylpyrazole;4,5-ditert-butyl-1,2-dimethylimidazole;4,5-ditert-butyl-2-methyl-1,3-oxazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-2-methyl-1,3-thiazole;4,5-ditert-butyl-3-methyl-1,2-thiazole;4,5-ditert-butyl-1-methyltriazole;4,5-ditert-butylthiadiazole with MolForge

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Related Compounds

1-Tert-butyl-4-ethyl-2,5-dimethylimidazole;5-tert-butyl-2-ethyl-1,4-dimethylimidazole;2-tert-butyl-5-ethyl-3,6-dimethylpyrazine;4-tert-butyl-1-ethyl-3,5-dimethylpyrazole;5-tert-butyl-3-ethyl-1,4-dimethylpyrazole;3-tert-butyl-6-ethyl-4,5-dimethylpyridazine;5-tert-butyl-2-ethyl-4,6-dimethylpyrimidine;5-tert-butyl-2-ethyl-4-methyl-1,3-oxazole;5-tert-butyl-3-ethyl-4-methyl-1,2-oxazole;5-tert-butyl-2-ethyl-4-methyl-1,3-thiazole;5-tert-butyl-3-ethyl-4-methyl-1,2-thiazole;1-tert-butyl-3-ethyl-5-methyl-1,2,4-triazole;3-tert-butyl-5-ethyl-4-methyl-1,2,4-triazole;5-tert-butyl-3-ethyl-1-methyl-1,2,4-triazole;5-tert-butyl-2-ethyl-3,4,6-trimethylpyridine;methane
CID 157076313
5-Tert-butyl-4-ethyl-1,3-thiazole;1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-oxazole;5-tert-butyl-1-methylpyrazole;5-tert-butyl-4-methyl-1,3-thiazole;3-tert-butyloxetane;3-tert-butyloxolane
CID 157209825
4-Tert-butyl-2-ethenyl-1-methylimidazole;5-tert-butyl-2-ethenyl-1-methylimidazole;5-tert-butyl-3-ethenyl-1-methylpyrazole;4-tert-butyl-2-ethenyl-1,3-oxazole;4-tert-butyl-3-ethenyl-1,2-oxazole;5-tert-butyl-2-ethenyl-1,3-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole
CID 157257827
4-Tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-2-methyl-5-propan-2-yl-1,3-oxazole;4,5-ditert-butyl-1,3-dimethylpyrazole;4,5-ditert-butyl-1,2-dimethyltriazol-1-ium;4,5-ditert-butyl-2-methyl-1,3-thiazole;4,5-ditert-butyl-3-methyl-1,2-thiazole;4,5-ditert-butyl-1-methyltriazole;4,5-ditert-butylthiadiazole
CID 157296302
3,5-Dimethyl-1,2,4-oxadiazole;1,2,4,5-tetramethylimidazole;1,3,4,5-tetramethylpyrazole;2,3,4,5-tetramethylthiophene;2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole
CID 157299311
Bis(1,5-dimethyl-2,4-di(propan-2-yl)imidazole);1,4-dimethyl-3,5-di(propan-2-yl)pyrazole;bis(2,4-dimethyl-3,5-di(propan-2-yl)thiophene);3,4-dimethyl-2,5-di(propan-2-yl)thiophene;3,5-di(propan-2-yl)-1,2,4-oxadiazole;bis(4-methyl-2,5-di(propan-2-yl)-1,3-oxazole);bis(5-methyl-2,4-di(propan-2-yl)-1,3-oxazole);bis(4-methyl-2,5-di(propan-2-yl)-1,3-thiazole);bis(5-methyl-2,4-di(propan-2-yl)-1,3-thiazole);bis(1,2,4-trimethyl-3,5-di(propan-2-yl)pyrrole);1,3,4-trimethyl-2,5-di(propan-2-yl)pyrrole
CID 157392256
1-Tert-butyl-4-ethyl-2,5-dimethylimidazole;5-tert-butyl-2-ethyl-1,4-dimethylimidazole;4-tert-butyl-1-ethyl-3,5-dimethylpyrazole;3-tert-butyl-6-ethyl-4,5-dimethylpyridazine;5-tert-butyl-2-ethyl-4,6-dimethylpyrimidine;5-tert-butyl-2-ethyl-4-methyl-1,3-oxazole;5-tert-butyl-3-ethyl-4-methyl-1,2-oxazole;5-tert-butyl-2-ethyl-4-methyl-1,3-thiazole;5-tert-butyl-3-ethyl-4-methyl-1,2-thiazole;1-tert-butyl-3-ethyl-5-methyl-1,2,4-triazole;3-tert-butyl-5-ethyl-4-methyl-1,2,4-triazole;5-tert-butyl-3-ethyl-1-methyl-1,2,4-triazole;5-tert-butyl-2-ethyl-3,4,6-trimethylpyridine;2-ethyl-3,6-dimethyl-5-propan-2-ylpyrazine;3-ethyl-1,4-dimethyl-5-propan-2-ylpyrazole
CID 157449315
2,4-Dimethyl-5-propan-2-yl-1,3-oxazole;2,5-dimethyl-4-propan-2-yl-1,3-oxazole;4,5-dimethyl-3-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2,5-dimethyl-4-propan-2-yl-1,3-thiazole;1,4-dimethyl-5-propan-2-yltriazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2,5-trimethyl-4-propan-2-ylimidazole;1,4,5-trimethyl-2-propan-2-ylimidazole
CID 157497211
2,4-Ditert-butyl-5-methyl-4,5-dihydro-1,3-oxazole;3,5-ditert-butyl-4-methyl-4,5-dihydro-1,2-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;3,5-ditert-butyl-4-methyl-1,2-oxazole;2,5-ditert-butyl-4-methyl-1,3-thiazole;1,4-ditert-butyl-5-methyltriazole;2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole
CID 157532616
4-Tert-butyl-3,5-dimethyl-1,2-oxazole;4,5-ditert-butyl-1,2-dimethylimidazole;4,5-ditert-butyl-1,3-dimethylpyrazole;4,5-ditert-butyl-2-methyl-1,3-oxazole;4,5-ditert-butyl-2-methyl-1,3-thiazole;4,5-ditert-butyl-3-methyl-1,2-thiazole;4,5-ditert-butyl-1-methyltriazole;4,5-ditert-butylthiadiazole
CID 157585514
2,5-Dimethyl-4-propan-2-yl-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-oxazole;4,5-dimethyl-3-propan-2-yl-1,2-oxazole;2,5-dimethyl-4-propan-2-yl-1,3-thiazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;4,5-dimethyl-3-propan-2-yl-1,2-thiazole;ethane;2-methylpropane;1,2,3,4-tetramethyl-5-propan-2-ylpyrrole;1,2,4-trimethyl-5-propan-2-ylimidazole;1,2,5-trimethyl-4-propan-2-ylimidazole;1,4,5-trimethyl-2-propan-2-ylimidazole;1,3,4-trimethyl-5-propan-2-ylpyrazole;1,4,5-trimethyl-3-propan-2-ylpyrazole;3,4,5-trimethyl-1-propan-2-ylpyrazole
CID 157647350
2,5-Dimethyl-4-propan-2-yl-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-oxazole;4,5-dimethyl-3-propan-2-yl-1,2-oxazole;2,5-dimethyl-4-propan-2-yl-1,3-thiazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;4,5-dimethyl-3-propan-2-yl-1,2-thiazole;1,4-dimethyl-5-propan-2-yltriazole;1,5-dimethyl-3-propan-2-yl-1,2,4-triazole;1,5-dimethyl-4-propan-2-yltriazole;2,4-dimethyl-5-propan-2-yltriazole;3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;4,5-dimethyl-1-propan-2-yltriazole;4,5-dimethyl-2-propan-2-yltriazole;1-methyl-5-propan-2-yltetrazole;2-methyl-5-propan-2-yltetrazole;5-methyl-1-propan-2-yltetrazole;5-methyl-2-propan-2-yltetrazole;1,2,3,4-tetramethyl-5-propan-2-ylpyrrole;1,2,4-trimethyl-5-propan-2-ylimidazole;1,2,5-trimethyl-4-propan-2-ylimidazole;1,4,5-trimethyl-2-propan-2-ylimidazole;1,3,4-trimethyl-5-propan-2-ylpyrazole;1,4,5-trimethyl-3-propan-2-ylpyrazole;3,4,5-trimethyl-1-propan-2-ylpyrazole
CID 157779007

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,3-dimethyl-5-propan-2-ylpyrazole;4,5-ditert-butyl-1,2-dimethylimidazole;4,5-ditert-butyl-2-methyl-1,3-oxazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-2-methyl-1,3-thiazole;4,5-ditert-butyl-3-methyl-1,2-thiazole;4,5-ditert-butyl-1-methyltriazole;4,5-ditert-butylthiadiazole?
The IUPAC name of 4-tert-butyl-1,3-dimethyl-5-propan-2-ylpyrazole;4,5-ditert-butyl-1,2-dimethylimidazole;4,5-ditert-butyl-2-methyl-1,3-oxazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-2-methyl-1,3-thiazole;4,5-ditert-butyl-3-methyl-1,2-thiazole;4,5-ditert-butyl-1-methyltriazole;4,5-ditert-butylthiadiazole (CID 160710240) is 4-tert-butyl-1,3-dimethyl-5-propan-2-ylpyrazole;4,5-ditert-butyl-1,2-dimethylimidazole;4,5-ditert-butyl-2-methyl-1,3-oxazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-2-methyl-1,3-thiazole;4,5-ditert-butyl-3-methyl-1,2-thiazole;4,5-ditert-butyl-1-methyltriazole;4,5-ditert-butylthiadiazole.
What is the SMILES notation for 4-tert-butyl-1,3-dimethyl-5-propan-2-ylpyrazole;4,5-ditert-butyl-1,2-dimethylimidazole;4,5-ditert-butyl-2-methyl-1,3-oxazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-2-methyl-1,3-thiazole;4,5-ditert-butyl-3-methyl-1,2-thiazole;4,5-ditert-butyl-1-methyltriazole;4,5-ditert-butylthiadiazole?
The canonical SMILES for 4-tert-butyl-1,3-dimethyl-5-propan-2-ylpyrazole;4,5-ditert-butyl-1,2-dimethylimidazole;4,5-ditert-butyl-2-methyl-1,3-oxazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-2-methyl-1,3-thiazole;4,5-ditert-butyl-3-methyl-1,2-thiazole;4,5-ditert-butyl-1-methyltriazole;4,5-ditert-butylthiadiazole is CC(C)(C)c1nnsc1C(C)(C)C.Cc1nc(C(C)(C)C)c(C(C)(C)C)n1C.Cc1nc(C(C)(C)C)c(C(C)(C)C)o1.Cc1nc(C(C)(C)C)c(C(C)(C)C)s1.Cc1nn(C)c(C(C)C)c1C(C)(C)C.Cc1noc(C(C)(C)C)c1C(C)(C)C.Cc1nsc(C(C)(C)C)c1C(C)(C)C.Cn1nnc(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-1,3-dimethyl-5-propan-2-ylpyrazole;4,5-ditert-butyl-1,2-dimethylimidazole;4,5-ditert-butyl-2-methyl-1,3-oxazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-2-methyl-1,3-thiazole;4,5-ditert-butyl-3-methyl-1,2-thiazole;4,5-ditert-butyl-1-methyltriazole;4,5-ditert-butylthiadiazole?
The InChIKey is RRTKJYIILIVLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2.C12H22N2.2C12H21NO.2C12H21NS.C11H21N3.C10H18N2S/c1-9-14-10(12(2,3)4)11(15(9)8)13(5,6)7;1-8(2)11-10(12(4,5)6)9(3)13-14(11)7;1-8-13-9(11(2,3)4)10(14-8)12(5,6)7;1-8-9(11(2,3)4)10(14-13-8)12(5,6)7;1-8-13-9(11(2,3)4)10(14-8)12(5,6)7;1-8-9(11(2,3)4)10(14-13-8)12(5,6)7;1-10(2,3)8-9(11(4,5)6)14(7)13-12-8;1-9(2,3)7-8(10(4,5)6)13-12-11-7/h1-8H3;8H,1-7H3;5*1-7H3;1-6H3.
What are the key properties of 4-tert-butyl-1,3-dimethyl-5-propan-2-ylpyrazole;4,5-ditert-butyl-1,2-dimethylimidazole;4,5-ditert-butyl-2-methyl-1,3-oxazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-2-methyl-1,3-thiazole;4,5-ditert-butyl-3-methyl-1,2-thiazole;4,5-ditert-butyl-1-methyltriazole;4,5-ditert-butylthiadiazole?
4-tert-butyl-1,3-dimethyl-5-propan-2-ylpyrazole;4,5-ditert-butyl-1,2-dimethylimidazole;4,5-ditert-butyl-2-methyl-1,3-oxazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-2-methyl-1,3-thiazole;4,5-ditert-butyl-3-methyl-1,2-thiazole;4,5-ditert-butyl-1-methyltriazole;4,5-ditert-butylthiadiazole has a molecular weight of 1609.68 g/mol, XLogP of 27.27, 1 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,3-dimethyl-5-propan-2-ylpyrazole;4,5-ditert-butyl-1,2-dimethylimidazole;4,5-ditert-butyl-2-methyl-1,3-oxazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-2-methyl-1,3-thiazole;4,5-ditert-butyl-3-methyl-1,2-thiazole;4,5-ditert-butyl-1-methyltriazole;4,5-ditert-butylthiadiazole is sourced from PubChem (CID 160710240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).