1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;bis((4-tert-butylphenyl)-piperidin-1-ylmethanone);1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole

C146H192N16O3 — CID 158447028

IUPAC1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;bis((4-tert-butylphenyl)-piperidin-1-ylmethanone);1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-n2cccn2)cc1.CC(C)(C)c1ccc(C(=O)N2CCCC2)cc1.CC(C)(C)c1ccc(C(=O)N2CCCCC2)cc1.CC(C)(C)c1ccc(C(=O)N2CCCCC2)cc1.CC(C)(C)c1ccc(Cc2ccccc2)cc1.CC(C)(C)c1ccc(Cn2cncn2)cc1.CC(C)(C)c1cccc(-c2ncn[nH]2)c1.Cc1cccn1Cc1ccc(C(C)(C)C)cc1.Cc1cn(-c2ccc(C(C)(C)C)cc2)cn1.Cc1nccn1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H20.2C16H23NO.C16H21N.C15H21NO.2C14H18N2.C13H17N3.C13H16N2.C12H15N3/c1-17(2,3)16-11-9-15(10-12-16)13-14-7-5-4-6-8-14;2*1-16(2,3)14-9-7-13(8-10-14)15(18)17-11-5-4-6-12-17;1-13-6-5-11-17(13)12-14-7-9-15(10-8-14)16(2,3)4;1-15(2,3)13-8-6-12(7-9-13)14(17)16-10-4-5-11-16;1-11-9-16(10-15-11)13-7-5-12(6-8-13)14(2,3)4;1-11-15-9-10-16(11)13-7-5-12(6-8-13)14(2,3)4;1-13(2,3)12-6-4-11(5-7-12)8-16-10-14-9-15-16;1-13(2,3)11-5-7-12(8-6-11)15-10-4-9-14-15;1-12(2,3)10-6-4-5-9(7-10)11-13-8-14-15-11/h4-12H,13H2,1-3H3;2*7-10H,4-6,11-12H2,1-3H3;5-11H,12H2,1-4H3;6-9H,4-5,10-11H2,1-3H3;2*5-10H,1-4H3;4-7,9-10H,8H2,1-3H3;4-10H,1-3H3;4-8H,1-3H3,(H,13,14,15)
InChIKeyHDNBKZDJLDPAHU-UHFFFAOYSA-N
MW2219.25 g/mol
LogP34.68
Rot. Bonds13

About 1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;bis((4-tert-butylphenyl)-piperidin-1-ylmethanone);1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole

1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;bis((4-tert-butylphenyl)-piperidin-1-ylmethanone);1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole (PubChem CID 158447028) has the molecular formula C146H192N16O3 and a molecular weight of 2219.25 g/mol. Its IUPAC name is 1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;bis((4-tert-butylphenyl)-piperidin-1-ylmethanone);1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;bis((4-tert-butylphenyl)-piperidin-1-ylmethanone);1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole
PubChem CID158447028
Molecular FormulaC146H192N16O3
Molecular Weight2219.25 g/mol
Exact Mass2217.54
IUPAC Name1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;bis((4-tert-butylphenyl)-piperidin-1-ylmethanone);1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-n2cccn2)cc1.CC(C)(C)c1ccc(C(=O)N2CCCC2)cc1.CC(C)(C)c1ccc(C(=O)N2CCCCC2)cc1.CC(C)(C)c1ccc(C(=O)N2CCCCC2)cc1.CC(C)(C)c1ccc(Cc2ccccc2)cc1.CC(C)(C)c1ccc(Cn2cncn2)cc1.CC(C)(C)c1cccc(-c2ncn[nH]2)c1.Cc1cccn1Cc1ccc(C(C)(C)C)cc1.Cc1cn(-c2ccc(C(C)(C)C)cc2)cn1.Cc1nccn1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H20.2C16H23NO.C16H21N.C15H21NO.2C14H18N2.C13H17N3.C13H16N2.C12H15N3/c1-17(2,3)16-11-9-15(10-12-16)13-14-7-5-4-6-8-14;2*1-16(2,3)14-9-7-13(8-10-14)15(18)17-11-5-4-6-12-17;1-13-6-5-11-17(13)12-14-7-9-15(10-8-14)16(2,3)4;1-15(2,3)13-8-6-12(7-9-13)14(17)16-10-4-5-11-16;1-11-9-16(10-15-11)13-7-5-12(6-8-13)14(2,3)4;1-11-15-9-10-16(11)13-7-5-12(6-8-13)14(2,3)4;1-13(2,3)12-6-4-11(5-7-12)8-16-10-14-9-15-16;1-13(2,3)11-5-7-12(8-6-11)15-10-4-9-14-15;1-12(2,3)10-6-4-5-9(7-10)11-13-8-14-15-11/h4-12H,13H2,1-3H3;2*7-10H,4-6,11-12H2,1-3H3;5-11H,12H2,1-4H3;6-9H,4-5,10-11H2,1-3H3;2*5-10H,1-4H3;4-7,9-10H,8H2,1-3H3;4-10H,1-3H3;4-8H,1-3H3,(H,13,14,15)
InChIKeyHDNBKZDJLDPAHU-UHFFFAOYSA-N
XLogP34.68
TPSA191.60 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002219.25
LogP ≤ 534.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;bis((4-tert-butylphenyl)-piperidin-1-ylmethanone);1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole with MolForge

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Related Compounds

(4-(3-(1H-indazol-5-yl)imidazo[1,2-b]pyridazin-6-yl)phenyl)(4-methylpiperazin-1-yl)methanone
CID 89826941
US11767323, Example 35
CID 162426660
N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 88996442
3-[2-[2-fluoro-3-[2-[2-[2-(3-fluorophenyl)ethynyl]-4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]pyrazol-3-yl]phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 123797207
3-tert-Butyl-5-(4-methylpiperazin-1-yl)-N-{4-methyl-3-[6-(1H-pyrazol-4-yl)-1H-imidazo[1,2-b]-pyrazol-1-yl]phenyl}benzamide
CID 136630236
3-tert-butyl-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]-5-(pyrrolidin-1-ylmethyl)benzamide
CID 136630251
2-fluoro-N-[5-[5-[4-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-1,2-dimethylimidazol-4-yl]phenyl]pyrimidin-2-yl]-2-(4-fluorophenyl)pyrazol-3-yl]-5-(1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 137091868
N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 144667648
N-[5-[6-fluoro-7-[4-[2-[6-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-2-pyridinyl]-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 145034654
N-[5-[6-fluoro-7-[2-fluoro-5-[2-[6-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 145034805
N-[5-[3-(5-amino-8-pyridin-4-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-6-fluoro-7-[4-[2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 145036787
N-[5-[7-[2-fluoro-5-[5-methyl-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-3,4-dihydrocyclohepta[d]imidazol-8-yl]phenyl]-3-[7-(4-fluorophenyl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide
CID 145252871

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;bis((4-tert-butylphenyl)-piperidin-1-ylmethanone);1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole?
The IUPAC name of 1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;bis((4-tert-butylphenyl)-piperidin-1-ylmethanone);1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole (CID 158447028) is 1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;bis((4-tert-butylphenyl)-piperidin-1-ylmethanone);1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;bis((4-tert-butylphenyl)-piperidin-1-ylmethanone);1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole?
The canonical SMILES for 1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;bis((4-tert-butylphenyl)-piperidin-1-ylmethanone);1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole is CC(C)(C)c1ccc(-n2cccn2)cc1.CC(C)(C)c1ccc(C(=O)N2CCCC2)cc1.CC(C)(C)c1ccc(C(=O)N2CCCCC2)cc1.CC(C)(C)c1ccc(C(=O)N2CCCCC2)cc1.CC(C)(C)c1ccc(Cc2ccccc2)cc1.CC(C)(C)c1ccc(Cn2cncn2)cc1.CC(C)(C)c1cccc(-c2ncn[nH]2)c1.Cc1cccn1Cc1ccc(C(C)(C)C)cc1.Cc1cn(-c2ccc(C(C)(C)C)cc2)cn1.Cc1nccn1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;bis((4-tert-butylphenyl)-piperidin-1-ylmethanone);1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole?
The InChIKey is HDNBKZDJLDPAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20.2C16H23NO.C16H21N.C15H21NO.2C14H18N2.C13H17N3.C13H16N2.C12H15N3/c1-17(2,3)16-11-9-15(10-12-16)13-14-7-5-4-6-8-14;2*1-16(2,3)14-9-7-13(8-10-14)15(18)17-11-5-4-6-12-17;1-13-6-5-11-17(13)12-14-7-9-15(10-8-14)16(2,3)4;1-15(2,3)13-8-6-12(7-9-13)14(17)16-10-4-5-11-16;1-11-9-16(10-15-11)13-7-5-12(6-8-13)14(2,3)4;1-11-15-9-10-16(11)13-7-5-12(6-8-13)14(2,3)4;1-13(2,3)12-6-4-11(5-7-12)8-16-10-14-9-15-16;1-13(2,3)11-5-7-12(8-6-11)15-10-4-9-14-15;1-12(2,3)10-6-4-5-9(7-10)11-13-8-14-15-11/h4-12H,13H2,1-3H3;2*7-10H,4-6,11-12H2,1-3H3;5-11H,12H2,1-4H3;6-9H,4-5,10-11H2,1-3H3;2*5-10H,1-4H3;4-7,9-10H,8H2,1-3H3;4-10H,1-3H3;4-8H,1-3H3,(H,13,14,15).
What are the key properties of 1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;bis((4-tert-butylphenyl)-piperidin-1-ylmethanone);1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole?
1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;bis((4-tert-butylphenyl)-piperidin-1-ylmethanone);1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole has a molecular weight of 2219.25 g/mol, XLogP of 34.68, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;bis((4-tert-butylphenyl)-piperidin-1-ylmethanone);1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 158447028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).