tert-butylbenzene;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole;methane

C124H196N22O2S3 — CID 158125232

IUPACtert-butylbenzene;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole;methane
SMILESC.CC(C)(C)C1=CCC=N1.CC(C)(C)C1=NN=CC1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncn1.CC(C)(C)c1ccon1.CC(C)(C)c1cn[nH]n1.CC(C)(C)c1cncs1.CC(C)(C)c1cscn1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncccn1.CC(C)(C)c1ncco1.CC(C)(C)c1nccs1
InChIInChI=1S/C10H14.3C9H13N.2C8H12N2.C8H13N.3C7H12N2.2C7H11NO.3C7H11NS.C6H11N3.CH4/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;2*1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-8-4-5-9-6;2*1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-8-4-5-9-6;1-7(2,3)6-4-5-9-8-6;1-7(2,3)6-4-9-5-8-6;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-8-4-5-9-6;1-6(2,3)5-4-7-9-8-5;/h4-8H,1-3H3;3*4-7H,1-3H3;2*4-6H,1-3H3;5-6H,4H2,1-3H3;4-5H,1-3H3,(H,8,9);5H,4H2,1-3H3;4-5H,1-3H3,(H,8,9);5*4-5H,1-3H3;4H,1-3H3,(H,7,8,9);1H4
InChIKeyFSBWZKBAHVRSEZ-UHFFFAOYSA-N
MW2123.28 g/mol
LogP34.34
Rot. Bonds

About tert-butylbenzene;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole;methane

tert-butylbenzene;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole;methane (PubChem CID 158125232) has the molecular formula C124H196N22O2S3 and a molecular weight of 2123.28 g/mol. Its IUPAC name is tert-butylbenzene;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole;methane.

Molecular Properties

Compound Nametert-butylbenzene;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole;methane
PubChem CID158125232
Molecular FormulaC124H196N22O2S3
Molecular Weight2123.28 g/mol
Exact Mass2121.51
IUPAC Nametert-butylbenzene;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole;methane
SMILESC.CC(C)(C)C1=CCC=N1.CC(C)(C)C1=NN=CC1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncn1.CC(C)(C)c1ccon1.CC(C)(C)c1cn[nH]n1.CC(C)(C)c1cncs1.CC(C)(C)c1cscn1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncccn1.CC(C)(C)c1ncco1.CC(C)(C)c1nccs1
InChIInChI=1S/C10H14.3C9H13N.2C8H12N2.C8H13N.3C7H12N2.2C7H11NO.3C7H11NS.C6H11N3.CH4/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;2*1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-8-4-5-9-6;2*1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-8-4-5-9-6;1-7(2,3)6-4-5-9-8-6;1-7(2,3)6-4-9-5-8-6;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-8-4-5-9-6;1-6(2,3)5-4-7-9-8-5;/h4-8H,1-3H3;3*4-7H,1-3H3;2*4-6H,1-3H3;5-6H,4H2,1-3H3;4-5H,1-3H3,(H,8,9);5H,4H2,1-3H3;4-5H,1-3H3,(H,8,9);5*4-5H,1-3H3;4H,1-3H3,(H,7,8,9);1H4
InChIKeyFSBWZKBAHVRSEZ-UHFFFAOYSA-N
XLogP34.34
TPSA316.97 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002123.28
LogP ≤ 534.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Analyze tert-butylbenzene;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole;methane with MolForge

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Related Compounds

CID 157298273
CID 157298273
2-cyclopropyl-4-propan-2-ylpyrimidine;1-methyl-4-propan-2-ylimidazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;(1-methyl-3-propan-2-ylpyrazol-5-yl)-morpholin-4-ylmethanone;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-methyl-3-propan-2-yl-1,2-thiazole;1-methyl-4-propan-2-yltriazole;5-(oxetan-3-yl)-3-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;3-propan-2-yl-6-(trifluoromethyl)pyridazine
CID 157582125
2-chloro-3-propan-2-ylpyridine;2-chloro-4-propan-2-ylpyridine;2-chloro-5-propan-2-ylpyridine;2,5-dimethyl-4-propan-2-yl-1,3-oxazole;2,5-dimethyl-3-propan-2-yl-2H-pyrrole;5-methyl-3-propan-2-yl-1,2-oxazole;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-imidazole;2-propan-2-yl-1,3,4-oxadiazole;5-propan-2-yl-1,2,4-oxadiazole;2-propan-2-yl-1,3-oxazole;3-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;2-propan-2-ylpyrazine;bis(5-propan-2-yl-1H-pyrazole);2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-yl-6-(trifluoromethyl)pyridine
CID 158019428
1-Benzyl-4-propan-2-ylpyrazole;5-tert-butyl-2-methyl-1,3-oxazole;3-cyclopropyl-5-propan-2-yl-1,2-oxazole;1-(2,2-difluoropropyl)-4-propan-2-ylpyrazole;1,3-dimethyl-4-propan-2-ylpyrazole;2,4-dimethyl-5-propan-2-yltriazole;3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;1-ethyl-4-propan-2-yltriazole;2-fluoro-4-propan-2-ylpyridine;4-methyl-1-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1-methyl-4-propan-2-ylpyrazole;1-methyl-4-propan-2-yltriazole;3-methyl-1-propan-2-yl-1,2,4-triazole;1-propan-2-ylpyrazole;4-[2-(4-propan-2-ylpyrazol-1-yl)ethyl]morpholine;3-propan-2-ylpyridine;2-propan-2-yl-1,3-thiazole;1-propan-2-yl-1,2,4-triazole
CID 158159608
CID 159495845
CID 159495845
2-cyclopropyl-4-propan-2-ylpyrimidine;1-methyl-4-propan-2-ylimidazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-methyl-3-propan-2-yl-1,2-thiazole;1-methyl-4-propan-2-yltriazole;morpholin-4-yl-(5-propan-2-yl-1H-pyrazol-3-yl)methanone;5-(oxetan-3-yl)-3-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;3-propan-2-yl-6-(trifluoromethyl)pyridazine
CID 159625484
cumene;methane;2-methyl-5-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;2-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;2-propan-2-yl-1H-indole;5-propan-2-yl-1,2,4-oxadiazole;bis(2-propan-2-yl-1,3-oxazole);5-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;bis(5-propan-2-yl-1H-pyrazole);bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-1H-pyrrole;5-propan-2-yl-1,2,4-thiadiazole;bis(2-propan-2-yl-1,3-thiazole);bis(2-propan-2-ylthiophene);2-propan-2-yl-5-(trifluoromethyl)-1,3-thiazole
CID 159939351
1-Benzyl-4-propan-2-ylpyrazole;4-tert-butyl-1-ethyltriazole;3-cyclopropyl-5-propan-2-yl-1,2-oxazole;1-(2,2-difluoropropyl)-4-propan-2-ylpyrazole;1,4-dimethyl-3-propan-2-ylpyrazole;3,5-dimethyl-1-propan-2-ylpyrazole;1,3-dimethyl-4-propan-2-ylpyrrole;1-fluoro-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylimidazole;4-methyl-1-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;2-methyl-5-propan-2-yl-1,3-oxazole;4-methyl-2-propan-2-yl-1,3-oxazole;1-methyl-4-propan-2-ylpyrazole;3-methyl-1-propan-2-yl-1,2,4-triazole;bis(1-propan-2-ylpyrazole);4-[2-(4-propan-2-ylpyrazol-1-yl)ethyl]morpholine;3-propan-2-ylpyridine;2-propan-2-yl-1,3-thiazole
CID 160818881
CID 161272938
CID 161272938
CID 161331998
CID 161331998
CID 161434547
CID 161434547
1-Benzyl-4-propan-2-ylpyrazole;4-tert-butyl-1-ethyltriazole;5-tert-butyl-2-methyl-1,3-oxazole;3-cyclopropyl-5-propan-2-yl-1,2-oxazole;1-(2,2-difluoropropyl)-4-propan-2-ylpyrazole;1,4-dimethyl-3-propan-2-ylpyrazole;3,5-dimethyl-1-propan-2-ylpyrazole;1,3-dimethyl-4-propan-2-ylpyrrole;1-fluoro-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylimidazole;4-methyl-1-propan-2-ylimidazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;4-methyl-2-propan-2-yl-1,3-oxazole;1-methyl-4-propan-2-ylpyrazole;3-methyl-1-propan-2-yl-1,2,4-triazole;bis(1-propan-2-ylpyrazole);4-[2-(4-propan-2-ylpyrazol-1-yl)ethyl]morpholine;3-propan-2-ylpyridine;2-propan-2-yl-1,3-thiazole
CID 161548830

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole;methane?
The IUPAC name of tert-butylbenzene;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole;methane (CID 158125232) is tert-butylbenzene;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole;methane.
What is the SMILES notation for tert-butylbenzene;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole;methane?
The canonical SMILES for tert-butylbenzene;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole;methane is C.CC(C)(C)C1=CCC=N1.CC(C)(C)C1=NN=CC1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncn1.CC(C)(C)c1ccon1.CC(C)(C)c1cn[nH]n1.CC(C)(C)c1cncs1.CC(C)(C)c1cscn1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncccn1.CC(C)(C)c1ncco1.CC(C)(C)c1nccs1.
What is the InChIKey of tert-butylbenzene;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole;methane?
The InChIKey is FSBWZKBAHVRSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.3C9H13N.2C8H12N2.C8H13N.3C7H12N2.2C7H11NO.3C7H11NS.C6H11N3.CH4/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;2*1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-8-4-5-9-6;2*1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-8-4-5-9-6;1-7(2,3)6-4-5-9-8-6;1-7(2,3)6-4-9-5-8-6;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-8-4-5-9-6;1-6(2,3)5-4-7-9-8-5;/h4-8H,1-3H3;3*4-7H,1-3H3;2*4-6H,1-3H3;5-6H,4H2,1-3H3;4-5H,1-3H3,(H,8,9);5H,4H2,1-3H3;4-5H,1-3H3,(H,8,9);5*4-5H,1-3H3;4H,1-3H3,(H,7,8,9);1H4.
What are the key properties of tert-butylbenzene;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole;methane?
tert-butylbenzene;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole;methane has a molecular weight of 2123.28 g/mol, XLogP of 34.34, 0 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole;methane is sourced from PubChem (CID 158125232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).