2-(3-tert-butyl-2-methylphenyl)-1,3-oxazole;1-(3-tert-butylphenyl)imidazole;1-(3-tert-butylphenyl)pyrazole;1-(3-tert-butylphenyl)-1,2,4-triazole;methane

C56H80N8O — CID 160897901

IUPAC2-(3-tert-butyl-2-methylphenyl)-1,3-oxazole;1-(3-tert-butylphenyl)imidazole;1-(3-tert-butylphenyl)pyrazole;1-(3-tert-butylphenyl)-1,2,4-triazole;methane
SMILESC.C.C.C.CC(C)(C)c1cccc(-n2cccn2)c1.CC(C)(C)c1cccc(-n2ccnc2)c1.CC(C)(C)c1cccc(-n2cncn2)c1.Cc1c(-c2ncco2)cccc1C(C)(C)C
InChIInChI=1S/C14H17NO.2C13H16N2.C12H15N3.4CH4/c1-10-11(13-15-8-9-16-13)6-5-7-12(10)14(2,3)4;1-13(2,3)11-6-4-7-12(10-11)15-9-5-8-14-15;1-13(2,3)11-5-4-6-12(9-11)15-8-7-14-10-15;1-12(2,3)10-5-4-6-11(7-10)15-9-13-8-14-15;;;;/h5-9H,1-4H3;2*4-10H,1-3H3;4-9H,1-3H3;4*1H4
InChIKeySPCQLLGAHIKBLV-UHFFFAOYSA-N
MW881.31 g/mol
LogP15.40
Rot. Bonds4

About 2-(3-tert-butyl-2-methylphenyl)-1,3-oxazole;1-(3-tert-butylphenyl)imidazole;1-(3-tert-butylphenyl)pyrazole;1-(3-tert-butylphenyl)-1,2,4-triazole;methane

2-(3-tert-butyl-2-methylphenyl)-1,3-oxazole;1-(3-tert-butylphenyl)imidazole;1-(3-tert-butylphenyl)pyrazole;1-(3-tert-butylphenyl)-1,2,4-triazole;methane (PubChem CID 160897901) has the molecular formula C56H80N8O and a molecular weight of 881.31 g/mol. Its IUPAC name is 2-(3-tert-butyl-2-methylphenyl)-1,3-oxazole;1-(3-tert-butylphenyl)imidazole;1-(3-tert-butylphenyl)pyrazole;1-(3-tert-butylphenyl)-1,2,4-triazole;methane.

Molecular Properties

Compound Name2-(3-tert-butyl-2-methylphenyl)-1,3-oxazole;1-(3-tert-butylphenyl)imidazole;1-(3-tert-butylphenyl)pyrazole;1-(3-tert-butylphenyl)-1,2,4-triazole;methane
PubChem CID160897901
Molecular FormulaC56H80N8O
Molecular Weight881.31 g/mol
Exact Mass880.65
IUPAC Name2-(3-tert-butyl-2-methylphenyl)-1,3-oxazole;1-(3-tert-butylphenyl)imidazole;1-(3-tert-butylphenyl)pyrazole;1-(3-tert-butylphenyl)-1,2,4-triazole;methane
SMILESC.C.C.C.CC(C)(C)c1cccc(-n2cccn2)c1.CC(C)(C)c1cccc(-n2ccnc2)c1.CC(C)(C)c1cccc(-n2cncn2)c1.Cc1c(-c2ncco2)cccc1C(C)(C)C
InChIInChI=1S/C14H17NO.2C13H16N2.C12H15N3.4CH4/c1-10-11(13-15-8-9-16-13)6-5-7-12(10)14(2,3)4;1-13(2,3)11-6-4-7-12(10-11)15-9-5-8-14-15;1-13(2,3)11-5-4-6-12(9-11)15-8-7-14-10-15;1-12(2,3)10-5-4-6-11(7-10)15-9-13-8-14-15;;;;/h5-9H,1-4H3;2*4-10H,1-3H3;4-9H,1-3H3;4*1H4
InChIKeySPCQLLGAHIKBLV-UHFFFAOYSA-N
XLogP15.40
TPSA92.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.31
LogP ≤ 515.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(3-tert-butyl-2-methylphenyl)pyrazole;(3-tert-butylphenyl)-(3,3-difluoroazetidin-1-yl)methanone;1-methyl-4-(2-methyl-3-propan-2-ylphenyl)imidazole;1-methyl-5-(2-methyl-3-propan-2-ylphenyl)imidazole;1-methyl-3-(2-methyl-3-propan-2-ylphenyl)pyrazole;1-methyl-3-(2-methyl-3-propan-2-ylphenyl)pyrrole;2-methyl-1-phenyl-3-propan-2-ylbenzene;5-(2-methyl-3-propan-2-ylphenyl)-1,3-oxazole;4-(2-methyl-3-propan-2-ylphenyl)pyridazine;2-(2-methyl-3-propan-2-ylphenyl)pyridine;3-(2-methyl-3-propan-2-ylphenyl)pyridine;3-(2-methyl-3-propan-2-ylphenyl)-1H-pyrrole
CID 157760955
3-tert-butyl-N-diazenyl-N-ethenyl-2-methylaniline;N-(3-tert-butyl-2-methylphenyl)-N-ethenylmethanimidamide;1-(3-tert-butyl-2-methylphenyl)imidazole;2-(3-tert-butyl-2-methylphenyl)-1,3-oxazole;bis(1-(3-tert-butyl-2-methylphenyl)pyrazole);1-(3-tert-butyl-2-methylphenyl)triazole;2-(3-tert-butyl-2-methylphenyl)triazole;(3-tert-butylphenyl)-(3,3-difluoroazetidin-1-yl)methanone;1-(3-tert-butylphenyl)-1,2,4-triazole;1-methyl-4-(2-methyl-3-propan-2-ylphenyl)imidazole;1-methyl-5-(2-methyl-3-propan-2-ylphenyl)imidazole;1-methyl-3-(2-methyl-3-propan-2-ylphenyl)pyrazole;3-(2-methyl-3-propan-2-ylphenyl)-1H-pyrrole
CID 158483448
1-Tert-butyl-4-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methylbenzene;bis(1-(3-tert-butyl-2-methylphenyl)imidazole);2-(3-tert-butyl-2-methylphenyl)-1,3-oxazole;1-(3-tert-butyl-2-methylphenyl)pyrazole;bis(1-(3-tert-butyl-2-methylphenyl)triazole);2-(3-tert-butyl-2-methylphenyl)triazole;1-tert-butylnaphthalene;1-(3-tert-butylphenyl)imidazole;2-(3-tert-butylphenyl)-1,3-oxazole;1-(3-tert-butylphenyl)pyrazole;1-(3-tert-butylphenyl)-1,2,4-triazole
CID 158810310
1-(3-tert-butyl-2-methylphenyl)imidazole;2-(3-tert-butyl-2-methylphenyl)-1,3-oxazole;bis(1-(3-tert-butyl-2-methylphenyl)pyrazole);4-(3-tert-butyl-2-methylphenyl)-1H-pyrazole;bis(1-(3-tert-butyl-2-methylphenyl)triazole);2-(3-tert-butyl-2-methylphenyl)triazole;4-(3-tert-butyl-2-methylphenyl)-1,2,4-triazole;(3-tert-butylphenyl)-(3,3-difluoroazetidin-1-yl)methanone;1-(3-tert-butylphenyl)imidazole;2-(3-tert-butylphenyl)-1,3-oxazole;1-(3-tert-butylphenyl)pyrazole;1-(3-tert-butylphenyl)-1,2,4-triazole
CID 161911064
N-[[2-(4-fluoropyrazol-1-yl)phenyl]methyl]propan-2-amine;N-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]propan-2-amine;N-[(2-imidazol-1-ylphenyl)methyl]propan-2-amine;N-[[2-(1H-imidazol-5-yl)phenyl]methyl]propan-2-amine;N-[[2-(4-methoxypyrazol-1-yl)phenyl]methyl]propan-2-amine;N-[[2-(1-methylimidazol-4-yl)phenyl]methyl]propan-2-amine;N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]propan-2-amine;N-[[2-(4-methylpyrazol-1-yl)phenyl]methyl]propan-2-amine;N-[(4-methyl-2-pyrazol-1-ylphenyl)methyl]propan-2-amine;N-[[2-(1,3-oxazol-2-yl)phenyl]methyl]propan-2-amine;1-[2-[(propan-2-ylamino)methyl]phenyl]pyrazol-4-amine;N-[(2-pyrazol-1-ylphenyl)methyl]propan-2-amine;N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine;N-[[2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propan-2-amine
CID 165053907
3-tert-butyl-N-diazenyl-N-ethenyl-2-methylaniline;N-(3-tert-butyl-2-methylphenyl)-N-ethenylmethanimidamide;1-(3-tert-butyl-2-methylphenyl)imidazole;2-(3-tert-butyl-2-methylphenyl)-1,3-oxazole;bis(1-(3-tert-butyl-2-methylphenyl)pyrazole);1-(3-tert-butyl-2-methylphenyl)triazole;2-(3-tert-butyl-2-methylphenyl)triazole;(3-tert-butylphenyl)-(3,3-difluoroazetidin-1-yl)methanone;1-methyl-4-(2-methyl-3-propan-2-ylphenyl)imidazole;1-methyl-3-(2-methyl-3-propan-2-ylphenyl)pyrazole;3-(2-methyl-3-propan-2-ylphenyl)-1H-pyrrole
CID 167645701
1-tert-butyl-3,5-bis(trifluoromethyl)benzene;4-tert-butyl-1-chloro-2-methylbenzene;5-tert-butyl-1,2-difluoro-3-methylbenzene;1-tert-butyl-4-fluoro-2-methylbenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-(4-tert-butylphenyl)-N,N-dimethylmethanamine;1-(3-tert-butylphenyl)imidazole;1-[(3-tert-butylphenyl)methyl]piperidine;2-(3-tert-butylphenyl)-1,3-oxazole;1-(3-tert-butylphenyl)pyrazole;1-(3-tert-butylphenyl)-1,2,4-triazole;1-tert-butyl-4-(trifluoromethoxy)benzene
CID 167694627
3-methyl-4,5-diphenyl-1,2,4-triazole;3-methyl-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole;3-methyl-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;5-phenyl-2-[(E)-prop-1-enyl]-1,3-oxazole;5-phenyl-2-[4-[(E)-prop-1-enyl]phenyl]-1,3-oxazole
CID 90952868
3-methyl-4,5-diphenyl-1,2,4-triazole;3-methyl-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole;3-methyl-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;5-phenyl-2-[4-[(E)-prop-1-enyl]phenyl]-1,3-oxazole
CID 91230797
2-[3-[2,5-Dimethyl-5-[3-(1,2,4-triazol-1-yl)phenyl]hexan-2-yl]-2-methylphenyl]-1,3-oxazole
CID 156135126
2-(2-Tert-butyl-6-methylphenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole;methane
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Bis(3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole);1-methyl-2-phenyl-5-(4-phenylphenyl)imidazole;2-phenyl-5-(4-phenylphenyl)-1,3-oxazole;bis(1-phenyl-4-(4-phenylphenyl)pyrazole);bis(rhodium(3+))
CID 158048449

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-2-methylphenyl)-1,3-oxazole;1-(3-tert-butylphenyl)imidazole;1-(3-tert-butylphenyl)pyrazole;1-(3-tert-butylphenyl)-1,2,4-triazole;methane?
The IUPAC name of 2-(3-tert-butyl-2-methylphenyl)-1,3-oxazole;1-(3-tert-butylphenyl)imidazole;1-(3-tert-butylphenyl)pyrazole;1-(3-tert-butylphenyl)-1,2,4-triazole;methane (CID 160897901) is 2-(3-tert-butyl-2-methylphenyl)-1,3-oxazole;1-(3-tert-butylphenyl)imidazole;1-(3-tert-butylphenyl)pyrazole;1-(3-tert-butylphenyl)-1,2,4-triazole;methane.
What is the SMILES notation for 2-(3-tert-butyl-2-methylphenyl)-1,3-oxazole;1-(3-tert-butylphenyl)imidazole;1-(3-tert-butylphenyl)pyrazole;1-(3-tert-butylphenyl)-1,2,4-triazole;methane?
The canonical SMILES for 2-(3-tert-butyl-2-methylphenyl)-1,3-oxazole;1-(3-tert-butylphenyl)imidazole;1-(3-tert-butylphenyl)pyrazole;1-(3-tert-butylphenyl)-1,2,4-triazole;methane is C.C.C.C.CC(C)(C)c1cccc(-n2cccn2)c1.CC(C)(C)c1cccc(-n2ccnc2)c1.CC(C)(C)c1cccc(-n2cncn2)c1.Cc1c(-c2ncco2)cccc1C(C)(C)C.
What is the InChIKey of 2-(3-tert-butyl-2-methylphenyl)-1,3-oxazole;1-(3-tert-butylphenyl)imidazole;1-(3-tert-butylphenyl)pyrazole;1-(3-tert-butylphenyl)-1,2,4-triazole;methane?
The InChIKey is SPCQLLGAHIKBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO.2C13H16N2.C12H15N3.4CH4/c1-10-11(13-15-8-9-16-13)6-5-7-12(10)14(2,3)4;1-13(2,3)11-6-4-7-12(10-11)15-9-5-8-14-15;1-13(2,3)11-5-4-6-12(9-11)15-8-7-14-10-15;1-12(2,3)10-5-4-6-11(7-10)15-9-13-8-14-15;;;;/h5-9H,1-4H3;2*4-10H,1-3H3;4-9H,1-3H3;4*1H4.
What are the key properties of 2-(3-tert-butyl-2-methylphenyl)-1,3-oxazole;1-(3-tert-butylphenyl)imidazole;1-(3-tert-butylphenyl)pyrazole;1-(3-tert-butylphenyl)-1,2,4-triazole;methane?
2-(3-tert-butyl-2-methylphenyl)-1,3-oxazole;1-(3-tert-butylphenyl)imidazole;1-(3-tert-butylphenyl)pyrazole;1-(3-tert-butylphenyl)-1,2,4-triazole;methane has a molecular weight of 881.31 g/mol, XLogP of 15.40, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-2-methylphenyl)-1,3-oxazole;1-(3-tert-butylphenyl)imidazole;1-(3-tert-butylphenyl)pyrazole;1-(3-tert-butylphenyl)-1,2,4-triazole;methane is sourced from PubChem (CID 160897901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).