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

C94H113BBrClN11O6PPd — CID 162115218

IUPAC2-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
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.Cc1nn(Cc2ccccc2)c(=O)n1-c1ccc(-c2cn[nH]c2)cc1.Cc1nn(Cc2ccccc2)c(=O)n1-c1ccc(Br)cc1.Cl[Pd+].Nc1ccccc1-c1[c-]cccc1
InChIInChI=1S/C33H49P.C19H17N5O.C16H14BrN3O.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;1-14-22-23(13-15-5-3-2-4-6-15)19(25)24(14)18-9-7-16(8-10-18)17-11-20-21-12-17;1-12-18-19(11-13-5-3-2-4-6-13)16(21)20(12)15-9-7-14(17)8-10-15;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;2-12H,13H2,1H3,(H,20,21);2-10H,11H2,1H3;8-9H,1-7H3;1-6,8-9H,13H2;1H;/q;;;;-1;;+2/p-1
InChIKeyXSSPZHUJXYZVDB-UHFFFAOYSA-M
MW1756.57 g/mol
LogP21.82
Rot. Bonds16

About 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

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 (PubChem CID 162115218) has the molecular formula C94H113BBrClN11O6PPd and a molecular weight of 1756.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID162115218
Molecular FormulaC94H113BBrClN11O6PPd
Molecular Weight1756.57 g/mol
Exact Mass1753.66
IUPAC Name2-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
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.Cc1nn(Cc2ccccc2)c(=O)n1-c1ccc(-c2cn[nH]c2)cc1.Cc1nn(Cc2ccccc2)c(=O)n1-c1ccc(Br)cc1.Cl[Pd+].Nc1ccccc1-c1[c-]cccc1
InChIInChI=1S/C33H49P.C19H17N5O.C16H14BrN3O.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;1-14-22-23(13-15-5-3-2-4-6-15)19(25)24(14)18-9-7-16(8-10-18)17-11-20-21-12-17;1-12-18-19(11-13-5-3-2-4-6-13)16(21)20(12)15-9-7-14(17)8-10-15;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;2-12H,13H2,1H3,(H,20,21);2-10H,11H2,1H3;8-9H,1-7H3;1-6,8-9H,13H2;1H;/q;;;;-1;;+2/p-1
InChIKeyXSSPZHUJXYZVDB-UHFFFAOYSA-M
XLogP21.82
TPSA196.92 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001756.57
LogP ≤ 521.82
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 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 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
2-(4-bromophenyl)-5-(hydroxymethyl)-4-[(3-methoxyphenyl)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;5-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-one;2-phenylaniline
CID 161116517
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.Cc1nn(Cc2ccccc2)c(=O)n1-c1ccc(-c2cn[nH]c2)cc1.Cc1nn(Cc2ccccc2)c(=O)n1-c1ccc(Br)cc1.Cl[Pd+].Nc1ccccc1-c1[c-]cccc1.
What is the InChIKey of 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?
The InChIKey is XSSPZHUJXYZVDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H49P.C19H17N5O.C16H14BrN3O.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;1-14-22-23(13-15-5-3-2-4-6-15)19(25)24(14)18-9-7-16(8-10-18)17-11-20-21-12-17;1-12-18-19(11-13-5-3-2-4-6-13)16(21)20(12)15-9-7-14(17)8-10-15;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;2-12H,13H2,1H3,(H,20,21);2-10H,11H2,1H3;8-9H,1-7H3;1-6,8-9H,13H2;1H;/q;;;;-1;;+2/p-1.
What are the key properties of 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?
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 has a molecular weight of 1756.57 g/mol, XLogP of 21.82, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162115218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).