4-benzyl-2-(4-bromophenyl)-1,2,4-triazol-3-one;4-benzyl-2-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-phenylaniline

C92H109BBrClN11O6PPd — CID 161421573

IUPAC4-benzyl-2-(4-bromophenyl)-1,2,4-triazol-3-one;4-benzyl-2-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-phenylaniline
SMILESCC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CC(C)c1cc(C(C)C)c(-c2cccc(P(C3CCCCC3)C3CCCCC3)c2)c(C(C)C)c1.Cl[Pd+].Nc1ccccc1-c1[c-]cccc1.O=c1n(Cc2ccccc2)cnn1-c1ccc(-c2cn[nH]c2)cc1.O=c1n(Cc2ccccc2)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C33H49P.C18H15N5O.C15H12BrN3O.C14H23BN2O4.C12H10N.ClH.Pd/c1-23(2)27-21-31(24(3)4)33(32(22-27)25(5)6)26-14-13-19-30(20-26)34(28-15-9-7-10-16-28)29-17-11-8-12-18-29;24-18-22(12-14-4-2-1-3-5-14)13-21-23(18)17-8-6-15(7-9-17)16-10-19-20-11-16;16-13-6-8-14(9-7-13)19-15(20)18(11-17-19)10-12-4-2-1-3-5-12;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h13-14,19-25,28-29H,7-12,15-18H2,1-6H3;1-11,13H,12H2,(H,19,20);1-9,11H,10H2;8-9H,1-7H3;1-6,8-9H,13H2;1H;/q;;;;-1;;+2/p-1
InChIKeyFUJSLJDDVSWYAF-UHFFFAOYSA-M
MW1728.52 g/mol
LogP21.20
Rot. Bonds16

About 4-benzyl-2-(4-bromophenyl)-1,2,4-triazol-3-one;4-benzyl-2-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-phenylaniline

4-benzyl-2-(4-bromophenyl)-1,2,4-triazol-3-one;4-benzyl-2-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-phenylaniline (PubChem CID 161421573) has the molecular formula C92H109BBrClN11O6PPd and a molecular weight of 1728.52 g/mol. Its IUPAC name is 4-benzyl-2-(4-bromophenyl)-1,2,4-triazol-3-one;4-benzyl-2-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-phenylaniline.

Molecular Properties

Compound Name4-benzyl-2-(4-bromophenyl)-1,2,4-triazol-3-one;4-benzyl-2-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-phenylaniline
PubChem CID161421573
Molecular FormulaC92H109BBrClN11O6PPd
Molecular Weight1728.52 g/mol
Exact Mass1725.63
IUPAC Name4-benzyl-2-(4-bromophenyl)-1,2,4-triazol-3-one;4-benzyl-2-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-phenylaniline
SMILESCC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CC(C)c1cc(C(C)C)c(-c2cccc(P(C3CCCCC3)C3CCCCC3)c2)c(C(C)C)c1.Cl[Pd+].Nc1ccccc1-c1[c-]cccc1.O=c1n(Cc2ccccc2)cnn1-c1ccc(-c2cn[nH]c2)cc1.O=c1n(Cc2ccccc2)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C33H49P.C18H15N5O.C15H12BrN3O.C14H23BN2O4.C12H10N.ClH.Pd/c1-23(2)27-21-31(24(3)4)33(32(22-27)25(5)6)26-14-13-19-30(20-26)34(28-15-9-7-10-16-28)29-17-11-8-12-18-29;24-18-22(12-14-4-2-1-3-5-14)13-21-23(18)17-8-6-15(7-9-17)16-10-19-20-11-16;16-13-6-8-14(9-7-13)19-15(20)18(11-17-19)10-12-4-2-1-3-5-12;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h13-14,19-25,28-29H,7-12,15-18H2,1-6H3;1-11,13H,12H2,(H,19,20);1-9,11H,10H2;8-9H,1-7H3;1-6,8-9H,13H2;1H;/q;;;;-1;;+2/p-1
InChIKeyFUJSLJDDVSWYAF-UHFFFAOYSA-M
XLogP21.20
TPSA196.92 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001728.52
LogP ≤ 521.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-benzyl-2-(4-bromophenyl)-1,2,4-triazol-3-one;4-benzyl-2-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-phenylaniline with MolForge

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Related Compounds

1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-fluorophenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline
CID 157300924
4-(4-bromophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-[(3-fluorophenyl)methyl]-4-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-one;2-phenylaniline
CID 159294485
1-(4-bromophenyl)-4-[(3-methoxyphenyl)methyl]tetrazol-5-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;1-[(3-methoxyphenyl)methyl]-4-[4-(1H-pyrazol-4-yl)phenyl]tetrazol-5-one;2-phenylaniline
CID 160046965
4-benzyl-2-(4-bromophenyl)-5-methyl-1,2,4-triazol-3-one;4-benzyl-5-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-phenylaniline
CID 160550405
1-(4-bromophenyl)-3-(2-phenylethyl)imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-phenylaniline;1-(2-phenylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one
CID 162054058
2-benzyl-4-(4-bromophenyl)-5-methyl-1,2,4-triazol-3-one;2-benzyl-5-methyl-4-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-phenylaniline
CID 162115218

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(4-bromophenyl)-1,2,4-triazol-3-one;4-benzyl-2-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-phenylaniline?
The IUPAC name of 4-benzyl-2-(4-bromophenyl)-1,2,4-triazol-3-one;4-benzyl-2-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-phenylaniline (CID 161421573) is 4-benzyl-2-(4-bromophenyl)-1,2,4-triazol-3-one;4-benzyl-2-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-phenylaniline.
What is the SMILES notation for 4-benzyl-2-(4-bromophenyl)-1,2,4-triazol-3-one;4-benzyl-2-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-phenylaniline?
The canonical SMILES for 4-benzyl-2-(4-bromophenyl)-1,2,4-triazol-3-one;4-benzyl-2-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-phenylaniline is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CC(C)c1cc(C(C)C)c(-c2cccc(P(C3CCCCC3)C3CCCCC3)c2)c(C(C)C)c1.Cl[Pd+].Nc1ccccc1-c1[c-]cccc1.O=c1n(Cc2ccccc2)cnn1-c1ccc(-c2cn[nH]c2)cc1.O=c1n(Cc2ccccc2)cnn1-c1ccc(Br)cc1.
What is the InChIKey of 4-benzyl-2-(4-bromophenyl)-1,2,4-triazol-3-one;4-benzyl-2-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-phenylaniline?
The InChIKey is FUJSLJDDVSWYAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H49P.C18H15N5O.C15H12BrN3O.C14H23BN2O4.C12H10N.ClH.Pd/c1-23(2)27-21-31(24(3)4)33(32(22-27)25(5)6)26-14-13-19-30(20-26)34(28-15-9-7-10-16-28)29-17-11-8-12-18-29;24-18-22(12-14-4-2-1-3-5-14)13-21-23(18)17-8-6-15(7-9-17)16-10-19-20-11-16;16-13-6-8-14(9-7-13)19-15(20)18(11-17-19)10-12-4-2-1-3-5-12;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h13-14,19-25,28-29H,7-12,15-18H2,1-6H3;1-11,13H,12H2,(H,19,20);1-9,11H,10H2;8-9H,1-7H3;1-6,8-9H,13H2;1H;/q;;;;-1;;+2/p-1.
What are the key properties of 4-benzyl-2-(4-bromophenyl)-1,2,4-triazol-3-one;4-benzyl-2-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-phenylaniline?
4-benzyl-2-(4-bromophenyl)-1,2,4-triazol-3-one;4-benzyl-2-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-phenylaniline has a molecular weight of 1728.52 g/mol, XLogP of 21.20, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(4-bromophenyl)-1,2,4-triazol-3-one;4-benzyl-2-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-phenylaniline is sourced from PubChem (CID 161421573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).