3-(4-tert-butylphenyl)-5-methyl-4-phenyl-1,2,4-triazole;methane;2-methyl-1,3-benzoxazole;3-methyl-4,5-diphenyl-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

C76H73N11O2 — CID 157157068

IUPAC3-(4-tert-butylphenyl)-5-methyl-4-phenyl-1,2,4-triazole;methane;2-methyl-1,3-benzoxazole;3-methyl-4,5-diphenyl-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
SMILESC.C/C=C/c1ncc(-c2ccccc2)o1.Cc1nc2ccccc2o1.Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1.Cc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1.Cc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C21H17N3.C19H21N3.C15H13N3.C12H11NO.C8H7NO.CH4/c1-16-22-23-21(24(16)20-10-6-3-7-11-20)19-14-12-18(13-15-19)17-8-4-2-5-9-17;1-14-20-21-18(22(14)17-8-6-5-7-9-17)15-10-12-16(13-11-15)19(2,3)4;1-12-16-17-15(13-8-4-2-5-9-13)18(12)14-10-6-3-7-11-14;1-2-6-12-13-9-11(14-12)10-7-4-3-5-8-10;1-6-9-7-4-2-3-5-8(7)10-6;/h2-15H,1H3;5-13H,1-4H3;2-11H,1H3;2-9H,1H3;2-5H,1H3;1H4/b;;;6-2+;;
InChIKeyALXYGMMFJRNWPW-XQPDCRDHSA-N
MW1172.49 g/mol
LogP18.84
Rot. Bonds9

About 3-(4-tert-butylphenyl)-5-methyl-4-phenyl-1,2,4-triazole;methane;2-methyl-1,3-benzoxazole;3-methyl-4,5-diphenyl-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

3-(4-tert-butylphenyl)-5-methyl-4-phenyl-1,2,4-triazole;methane;2-methyl-1,3-benzoxazole;3-methyl-4,5-diphenyl-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 (PubChem CID 157157068) has the molecular formula C76H73N11O2 and a molecular weight of 1172.49 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-methyl-4-phenyl-1,2,4-triazole;methane;2-methyl-1,3-benzoxazole;3-methyl-4,5-diphenyl-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.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-methyl-4-phenyl-1,2,4-triazole;methane;2-methyl-1,3-benzoxazole;3-methyl-4,5-diphenyl-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
PubChem CID157157068
Molecular FormulaC76H73N11O2
Molecular Weight1172.49 g/mol
Exact Mass1171.59
IUPAC Name3-(4-tert-butylphenyl)-5-methyl-4-phenyl-1,2,4-triazole;methane;2-methyl-1,3-benzoxazole;3-methyl-4,5-diphenyl-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
SMILESC.C/C=C/c1ncc(-c2ccccc2)o1.Cc1nc2ccccc2o1.Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1.Cc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1.Cc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C21H17N3.C19H21N3.C15H13N3.C12H11NO.C8H7NO.CH4/c1-16-22-23-21(24(16)20-10-6-3-7-11-20)19-14-12-18(13-15-19)17-8-4-2-5-9-17;1-14-20-21-18(22(14)17-8-6-5-7-9-17)15-10-12-16(13-11-15)19(2,3)4;1-12-16-17-15(13-8-4-2-5-9-13)18(12)14-10-6-3-7-11-14;1-2-6-12-13-9-11(14-12)10-7-4-3-5-8-10;1-6-9-7-4-2-3-5-8(7)10-6;/h2-15H,1H3;5-13H,1-4H3;2-11H,1H3;2-9H,1H3;2-5H,1H3;1H4/b;;;6-2+;;
InChIKeyALXYGMMFJRNWPW-XQPDCRDHSA-N
XLogP18.84
TPSA144.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001172.49
LogP ≤ 518.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 3-(4-tert-butylphenyl)-5-methyl-4-phenyl-1,2,4-triazole;methane;2-methyl-1,3-benzoxazole;3-methyl-4,5-diphenyl-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 with MolForge

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Related Compounds

2-[3-[4-[3-(4-Methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 58480069
2-[3-[4-[3,5-Bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 59439666
1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium
CID 158510048
1-(3,3-dimethylbutyl)indole;N-(3,3-dimethylbutyl)-N-methyl-1,3-benzoxazol-2-amine;4-(3,3-dimethylbutyl)-5-methyl-2-phenyl-1,3-oxazole;N-(3,3-dimethylbutyl)-N-methylpyridin-2-amine;2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene
CID 159522960
1-(3,3-dimethylbutyl)indole;N-(3,3-dimethylbutyl)-N-methyl-1,3-benzoxazol-2-amine;4-(3,3-dimethylbutyl)-5-methyl-2-phenyl-1,3-oxazole;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene
CID 161409536
lambda-[Ir(5-(N-phenylamino)-3-(pyridin-2-yl)-1H-pyrazole)(2-(3',5'-dihexyl-[1,1'-biphenyl]-2-yl)benzo[d]oxazole)2]
CID 86278091
2-[3-[4-[3-[3-Methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 162600746
5-Tert-butyl-2-[4-[2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
CID 57239082
2-[4-[4-[2-[4-[4-(1,3-Benzoxazol-2-yl)phenyl]phenyl]-6-pyrimidin-2-yl-3-pyridinyl]phenyl]phenyl]-1,3-benzoxazole
CID 57958485
2-[4-[4-[2-[4-[4-(1,3-Benzoxazol-2-yl)phenyl]phenyl]-6-pyrimidin-4-yl-3-pyridinyl]phenyl]phenyl]-1,3-benzoxazole
CID 57958556
2-[4-[4-[2-[4-[4-(1,3-Benzoxazol-2-yl)phenyl]phenyl]-6-pyrimidin-5-yl-3-pyridinyl]phenyl]phenyl]-1,3-benzoxazole
CID 57958605
2-[4-Anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole
CID 58479970

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-methyl-4-phenyl-1,2,4-triazole;methane;2-methyl-1,3-benzoxazole;3-methyl-4,5-diphenyl-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?
The IUPAC name of 3-(4-tert-butylphenyl)-5-methyl-4-phenyl-1,2,4-triazole;methane;2-methyl-1,3-benzoxazole;3-methyl-4,5-diphenyl-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 (CID 157157068) is 3-(4-tert-butylphenyl)-5-methyl-4-phenyl-1,2,4-triazole;methane;2-methyl-1,3-benzoxazole;3-methyl-4,5-diphenyl-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.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-methyl-4-phenyl-1,2,4-triazole;methane;2-methyl-1,3-benzoxazole;3-methyl-4,5-diphenyl-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?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-methyl-4-phenyl-1,2,4-triazole;methane;2-methyl-1,3-benzoxazole;3-methyl-4,5-diphenyl-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 is C.C/C=C/c1ncc(-c2ccccc2)o1.Cc1nc2ccccc2o1.Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1.Cc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1.Cc1nnc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-methyl-4-phenyl-1,2,4-triazole;methane;2-methyl-1,3-benzoxazole;3-methyl-4,5-diphenyl-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?
The InChIKey is ALXYGMMFJRNWPW-XQPDCRDHSA-N. The full InChI is InChI=1S/C21H17N3.C19H21N3.C15H13N3.C12H11NO.C8H7NO.CH4/c1-16-22-23-21(24(16)20-10-6-3-7-11-20)19-14-12-18(13-15-19)17-8-4-2-5-9-17;1-14-20-21-18(22(14)17-8-6-5-7-9-17)15-10-12-16(13-11-15)19(2,3)4;1-12-16-17-15(13-8-4-2-5-9-13)18(12)14-10-6-3-7-11-14;1-2-6-12-13-9-11(14-12)10-7-4-3-5-8-10;1-6-9-7-4-2-3-5-8(7)10-6;/h2-15H,1H3;5-13H,1-4H3;2-11H,1H3;2-9H,1H3;2-5H,1H3;1H4/b;;;6-2+;;.
What are the key properties of 3-(4-tert-butylphenyl)-5-methyl-4-phenyl-1,2,4-triazole;methane;2-methyl-1,3-benzoxazole;3-methyl-4,5-diphenyl-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?
3-(4-tert-butylphenyl)-5-methyl-4-phenyl-1,2,4-triazole;methane;2-methyl-1,3-benzoxazole;3-methyl-4,5-diphenyl-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 has a molecular weight of 1172.49 g/mol, XLogP of 18.84, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-methyl-4-phenyl-1,2,4-triazole;methane;2-methyl-1,3-benzoxazole;3-methyl-4,5-diphenyl-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 is sourced from PubChem (CID 157157068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).