1-tert-butyl-3,5-dimethylpyrazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;4-tert-butyl-3-methyl-5-phenyl-1,2-oxazole;4-tert-butyl-5-methyl-3-phenyl-1,2-oxazole;bis(1-(1-tert-butyltriazol-4-yl)ethanone);1-(4-tert-butyltriazol-1-yl)ethanone;bis(1-(1-tert-butyltriazol-4-yl)propan-2-one);bis(1-(4-tert-butyltriazol-1-yl)propan-2-one);ethyl 4-tert-butyltriazole-1-carboxylate

C122H190N30O13 — CID 158833695

IUPAC1-tert-butyl-3,5-dimethylpyrazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;4-tert-butyl-3-methyl-5-phenyl-1,2-oxazole;4-tert-butyl-5-methyl-3-phenyl-1,2-oxazole;bis(1-(1-tert-butyltriazol-4-yl)ethanone);1-(4-tert-butyltriazol-1-yl)ethanone;bis(1-(1-tert-butyltriazol-4-yl)propan-2-one);bis(1-(4-tert-butyltriazol-1-yl)propan-2-one);ethyl 4-tert-butyltriazole-1-carboxylate
SMILESCC(=O)Cc1cn(C(C)(C)C)nn1.CC(=O)Cc1cn(C(C)(C)C)nn1.CC(=O)Cn1cc(C(C)(C)C)nn1.CC(=O)Cn1cc(C(C)(C)C)nn1.CC(=O)c1cn(C(C)(C)C)nn1.CC(=O)c1cn(C(C)(C)C)nn1.CC(=O)n1cc(C(C)(C)C)nn1.CCOC(=O)n1cc(C(C)(C)C)nn1.Cc1cc(C(C)(C)C)no1.Cc1cc(C(C)(C)C)on1.Cc1cc(C)n(C(C)(C)C)n1.Cc1noc(-c2ccccc2)c1C(C)(C)C.Cc1onc(-c2ccccc2)c1C(C)(C)C
InChIInChI=1S/2C14H17NO.C9H15N3O2.4C9H15N3O.C9H16N2.3C8H13N3O.2C8H13NO/c1-10-12(14(2,3)4)13(15-16-10)11-8-6-5-7-9-11;1-10-12(14(2,3)4)13(16-15-10)11-8-6-5-7-9-11;1-5-14-8(13)12-6-7(10-11-12)9(2,3)4;2*1-7(13)5-12-6-8(10-11-12)9(2,3)4;2*1-7(13)5-8-6-12(11-10-8)9(2,3)4;1-7-6-8(2)11(10-7)9(3,4)5;1-6(12)11-5-7(9-10-11)8(2,3)4;2*1-6(12)7-5-11(10-9-7)8(2,3)4;1-6-5-7(9-10-6)8(2,3)4;1-6-5-7(10-9-6)8(2,3)4/h2*5-9H,1-4H3;6H,5H2,1-4H3;4*6H,5H2,1-4H3;6H,1-5H3;3*5H,1-4H3;2*5H,1-4H3
InChIKeyIXJBKXGBQZJSTL-UHFFFAOYSA-N
MW2285.06 g/mol
LogP24.66
Rot. Bonds13

About 1-tert-butyl-3,5-dimethylpyrazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;4-tert-butyl-3-methyl-5-phenyl-1,2-oxazole;4-tert-butyl-5-methyl-3-phenyl-1,2-oxazole;bis(1-(1-tert-butyltriazol-4-yl)ethanone);1-(4-tert-butyltriazol-1-yl)ethanone;bis(1-(1-tert-butyltriazol-4-yl)propan-2-one);bis(1-(4-tert-butyltriazol-1-yl)propan-2-one);ethyl 4-tert-butyltriazole-1-carboxylate

1-tert-butyl-3,5-dimethylpyrazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;4-tert-butyl-3-methyl-5-phenyl-1,2-oxazole;4-tert-butyl-5-methyl-3-phenyl-1,2-oxazole;bis(1-(1-tert-butyltriazol-4-yl)ethanone);1-(4-tert-butyltriazol-1-yl)ethanone;bis(1-(1-tert-butyltriazol-4-yl)propan-2-one);bis(1-(4-tert-butyltriazol-1-yl)propan-2-one);ethyl 4-tert-butyltriazole-1-carboxylate (PubChem CID 158833695) has the molecular formula C122H190N30O13 and a molecular weight of 2285.06 g/mol. Its IUPAC name is 1-tert-butyl-3,5-dimethylpyrazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;4-tert-butyl-3-methyl-5-phenyl-1,2-oxazole;4-tert-butyl-5-methyl-3-phenyl-1,2-oxazole;bis(1-(1-tert-butyltriazol-4-yl)ethanone);1-(4-tert-butyltriazol-1-yl)ethanone;bis(1-(1-tert-butyltriazol-4-yl)propan-2-one);bis(1-(4-tert-butyltriazol-1-yl)propan-2-one);ethyl 4-tert-butyltriazole-1-carboxylate.

Molecular Properties

Compound Name1-tert-butyl-3,5-dimethylpyrazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;4-tert-butyl-3-methyl-5-phenyl-1,2-oxazole;4-tert-butyl-5-methyl-3-phenyl-1,2-oxazole;bis(1-(1-tert-butyltriazol-4-yl)ethanone);1-(4-tert-butyltriazol-1-yl)ethanone;bis(1-(1-tert-butyltriazol-4-yl)propan-2-one);bis(1-(4-tert-butyltriazol-1-yl)propan-2-one);ethyl 4-tert-butyltriazole-1-carboxylate
PubChem CID158833695
Molecular FormulaC122H190N30O13
Molecular Weight2285.06 g/mol
Exact Mass2283.51
IUPAC Name1-tert-butyl-3,5-dimethylpyrazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;4-tert-butyl-3-methyl-5-phenyl-1,2-oxazole;4-tert-butyl-5-methyl-3-phenyl-1,2-oxazole;bis(1-(1-tert-butyltriazol-4-yl)ethanone);1-(4-tert-butyltriazol-1-yl)ethanone;bis(1-(1-tert-butyltriazol-4-yl)propan-2-one);bis(1-(4-tert-butyltriazol-1-yl)propan-2-one);ethyl 4-tert-butyltriazole-1-carboxylate
SMILESCC(=O)Cc1cn(C(C)(C)C)nn1.CC(=O)Cc1cn(C(C)(C)C)nn1.CC(=O)Cn1cc(C(C)(C)C)nn1.CC(=O)Cn1cc(C(C)(C)C)nn1.CC(=O)c1cn(C(C)(C)C)nn1.CC(=O)c1cn(C(C)(C)C)nn1.CC(=O)n1cc(C(C)(C)C)nn1.CCOC(=O)n1cc(C(C)(C)C)nn1.Cc1cc(C(C)(C)C)no1.Cc1cc(C(C)(C)C)on1.Cc1cc(C)n(C(C)(C)C)n1.Cc1noc(-c2ccccc2)c1C(C)(C)C.Cc1onc(-c2ccccc2)c1C(C)(C)C
InChIInChI=1S/2C14H17NO.C9H15N3O2.4C9H15N3O.C9H16N2.3C8H13N3O.2C8H13NO/c1-10-12(14(2,3)4)13(15-16-10)11-8-6-5-7-9-11;1-10-12(14(2,3)4)13(16-15-10)11-8-6-5-7-9-11;1-5-14-8(13)12-6-7(10-11-12)9(2,3)4;2*1-7(13)5-12-6-8(10-11-12)9(2,3)4;2*1-7(13)5-8-6-12(11-10-8)9(2,3)4;1-7-6-8(2)11(10-7)9(3,4)5;1-6(12)11-5-7(9-10-11)8(2,3)4;2*1-6(12)7-5-11(10-9-7)8(2,3)4;1-6-5-7(9-10-6)8(2,3)4;1-6-5-7(10-9-6)8(2,3)4/h2*5-9H,1-4H3;6H,5H2,1-4H3;4*6H,5H2,1-4H3;6H,1-5H3;3*5H,1-4H3;2*5H,1-4H3
InChIKeyIXJBKXGBQZJSTL-UHFFFAOYSA-N
XLogP24.66
TPSA513.41 Ų
H-Bond Donors
H-Bond Acceptors43
Rotatable Bonds13
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002285.06
LogP ≤ 524.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1043

Analyze 1-tert-butyl-3,5-dimethylpyrazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;4-tert-butyl-3-methyl-5-phenyl-1,2-oxazole;4-tert-butyl-5-methyl-3-phenyl-1,2-oxazole;bis(1-(1-tert-butyltriazol-4-yl)ethanone);1-(4-tert-butyltriazol-1-yl)ethanone;bis(1-(1-tert-butyltriazol-4-yl)propan-2-one);bis(1-(4-tert-butyltriazol-1-yl)propan-2-one);ethyl 4-tert-butyltriazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,5-dimethylpyrazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;4-tert-butyl-3-methyl-5-phenyl-1,2-oxazole;4-tert-butyl-5-methyl-3-phenyl-1,2-oxazole;bis(1-(1-tert-butyltriazol-4-yl)ethanone);1-(4-tert-butyltriazol-1-yl)ethanone;bis(1-(1-tert-butyltriazol-4-yl)propan-2-one);bis(1-(4-tert-butyltriazol-1-yl)propan-2-one);ethyl 4-tert-butyltriazole-1-carboxylate?
The IUPAC name of 1-tert-butyl-3,5-dimethylpyrazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;4-tert-butyl-3-methyl-5-phenyl-1,2-oxazole;4-tert-butyl-5-methyl-3-phenyl-1,2-oxazole;bis(1-(1-tert-butyltriazol-4-yl)ethanone);1-(4-tert-butyltriazol-1-yl)ethanone;bis(1-(1-tert-butyltriazol-4-yl)propan-2-one);bis(1-(4-tert-butyltriazol-1-yl)propan-2-one);ethyl 4-tert-butyltriazole-1-carboxylate (CID 158833695) is 1-tert-butyl-3,5-dimethylpyrazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;4-tert-butyl-3-methyl-5-phenyl-1,2-oxazole;4-tert-butyl-5-methyl-3-phenyl-1,2-oxazole;bis(1-(1-tert-butyltriazol-4-yl)ethanone);1-(4-tert-butyltriazol-1-yl)ethanone;bis(1-(1-tert-butyltriazol-4-yl)propan-2-one);bis(1-(4-tert-butyltriazol-1-yl)propan-2-one);ethyl 4-tert-butyltriazole-1-carboxylate.
What is the SMILES notation for 1-tert-butyl-3,5-dimethylpyrazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;4-tert-butyl-3-methyl-5-phenyl-1,2-oxazole;4-tert-butyl-5-methyl-3-phenyl-1,2-oxazole;bis(1-(1-tert-butyltriazol-4-yl)ethanone);1-(4-tert-butyltriazol-1-yl)ethanone;bis(1-(1-tert-butyltriazol-4-yl)propan-2-one);bis(1-(4-tert-butyltriazol-1-yl)propan-2-one);ethyl 4-tert-butyltriazole-1-carboxylate?
The canonical SMILES for 1-tert-butyl-3,5-dimethylpyrazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;4-tert-butyl-3-methyl-5-phenyl-1,2-oxazole;4-tert-butyl-5-methyl-3-phenyl-1,2-oxazole;bis(1-(1-tert-butyltriazol-4-yl)ethanone);1-(4-tert-butyltriazol-1-yl)ethanone;bis(1-(1-tert-butyltriazol-4-yl)propan-2-one);bis(1-(4-tert-butyltriazol-1-yl)propan-2-one);ethyl 4-tert-butyltriazole-1-carboxylate is CC(=O)Cc1cn(C(C)(C)C)nn1.CC(=O)Cc1cn(C(C)(C)C)nn1.CC(=O)Cn1cc(C(C)(C)C)nn1.CC(=O)Cn1cc(C(C)(C)C)nn1.CC(=O)c1cn(C(C)(C)C)nn1.CC(=O)c1cn(C(C)(C)C)nn1.CC(=O)n1cc(C(C)(C)C)nn1.CCOC(=O)n1cc(C(C)(C)C)nn1.Cc1cc(C(C)(C)C)no1.Cc1cc(C(C)(C)C)on1.Cc1cc(C)n(C(C)(C)C)n1.Cc1noc(-c2ccccc2)c1C(C)(C)C.Cc1onc(-c2ccccc2)c1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-3,5-dimethylpyrazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;4-tert-butyl-3-methyl-5-phenyl-1,2-oxazole;4-tert-butyl-5-methyl-3-phenyl-1,2-oxazole;bis(1-(1-tert-butyltriazol-4-yl)ethanone);1-(4-tert-butyltriazol-1-yl)ethanone;bis(1-(1-tert-butyltriazol-4-yl)propan-2-one);bis(1-(4-tert-butyltriazol-1-yl)propan-2-one);ethyl 4-tert-butyltriazole-1-carboxylate?
The InChIKey is IXJBKXGBQZJSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H17NO.C9H15N3O2.4C9H15N3O.C9H16N2.3C8H13N3O.2C8H13NO/c1-10-12(14(2,3)4)13(15-16-10)11-8-6-5-7-9-11;1-10-12(14(2,3)4)13(16-15-10)11-8-6-5-7-9-11;1-5-14-8(13)12-6-7(10-11-12)9(2,3)4;2*1-7(13)5-12-6-8(10-11-12)9(2,3)4;2*1-7(13)5-8-6-12(11-10-8)9(2,3)4;1-7-6-8(2)11(10-7)9(3,4)5;1-6(12)11-5-7(9-10-11)8(2,3)4;2*1-6(12)7-5-11(10-9-7)8(2,3)4;1-6-5-7(9-10-6)8(2,3)4;1-6-5-7(10-9-6)8(2,3)4/h2*5-9H,1-4H3;6H,5H2,1-4H3;4*6H,5H2,1-4H3;6H,1-5H3;3*5H,1-4H3;2*5H,1-4H3.
What are the key properties of 1-tert-butyl-3,5-dimethylpyrazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;4-tert-butyl-3-methyl-5-phenyl-1,2-oxazole;4-tert-butyl-5-methyl-3-phenyl-1,2-oxazole;bis(1-(1-tert-butyltriazol-4-yl)ethanone);1-(4-tert-butyltriazol-1-yl)ethanone;bis(1-(1-tert-butyltriazol-4-yl)propan-2-one);bis(1-(4-tert-butyltriazol-1-yl)propan-2-one);ethyl 4-tert-butyltriazole-1-carboxylate?
1-tert-butyl-3,5-dimethylpyrazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;4-tert-butyl-3-methyl-5-phenyl-1,2-oxazole;4-tert-butyl-5-methyl-3-phenyl-1,2-oxazole;bis(1-(1-tert-butyltriazol-4-yl)ethanone);1-(4-tert-butyltriazol-1-yl)ethanone;bis(1-(1-tert-butyltriazol-4-yl)propan-2-one);bis(1-(4-tert-butyltriazol-1-yl)propan-2-one);ethyl 4-tert-butyltriazole-1-carboxylate has a molecular weight of 2285.06 g/mol, XLogP of 24.66, 13 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,5-dimethylpyrazole;3-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;4-tert-butyl-3-methyl-5-phenyl-1,2-oxazole;4-tert-butyl-5-methyl-3-phenyl-1,2-oxazole;bis(1-(1-tert-butyltriazol-4-yl)ethanone);1-(4-tert-butyltriazol-1-yl)ethanone;bis(1-(1-tert-butyltriazol-4-yl)propan-2-one);bis(1-(4-tert-butyltriazol-1-yl)propan-2-one);ethyl 4-tert-butyltriazole-1-carboxylate is sourced from PubChem (CID 158833695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).