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

C96H117BBrClN11O10PPd — CID 161116517

IUPAC2-(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
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.COc1cccc(Cn2c(CO)nn(-c3ccc(-c4cn[nH]c4)cc3)c2=O)c1.COc1cccc(Cn2c(CO)nn(-c3ccc(Br)cc3)c2=O)c1.Cl[Pd+].Nc1ccccc1-c1[c-]cccc1
InChIInChI=1S/C33H49P.C20H19N5O3.C17H16BrN3O3.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;1-28-18-4-2-3-14(9-18)12-24-19(13-26)23-25(20(24)27)17-7-5-15(6-8-17)16-10-21-22-11-16;1-24-15-4-2-3-12(9-15)10-20-16(11-22)19-21(17(20)23)14-7-5-13(18)6-8-14;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;2-11,26H,12-13H2,1H3,(H,21,22);2-9,22H,10-11H2,1H3;8-9H,1-7H3;1-6,8-9H,13H2;1H;/q;;;;-1;;+2/p-1
InChIKeyUELGPRRHIIGEFS-UHFFFAOYSA-M
MW1848.62 g/mol
LogP20.20
Rot. Bonds20

About 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

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 (PubChem CID 161116517) has the molecular formula C96H117BBrClN11O10PPd and a molecular weight of 1848.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID161116517
Molecular FormulaC96H117BBrClN11O10PPd
Molecular Weight1848.62 g/mol
Exact Mass1845.67
IUPAC Name2-(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
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.COc1cccc(Cn2c(CO)nn(-c3ccc(-c4cn[nH]c4)cc3)c2=O)c1.COc1cccc(Cn2c(CO)nn(-c3ccc(Br)cc3)c2=O)c1.Cl[Pd+].Nc1ccccc1-c1[c-]cccc1
InChIInChI=1S/C33H49P.C20H19N5O3.C17H16BrN3O3.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;1-28-18-4-2-3-14(9-18)12-24-19(13-26)23-25(20(24)27)17-7-5-15(6-8-17)16-10-21-22-11-16;1-24-15-4-2-3-12(9-15)10-20-16(11-22)19-21(17(20)23)14-7-5-13(18)6-8-14;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;2-11,26H,12-13H2,1H3,(H,21,22);2-9,22H,10-11H2,1H3;8-9H,1-7H3;1-6,8-9H,13H2;1H;/q;;;;-1;;+2/p-1
InChIKeyUELGPRRHIIGEFS-UHFFFAOYSA-M
XLogP20.20
TPSA255.84 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001848.62
LogP ≤ 520.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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-(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.COc1cccc(Cn2c(CO)nn(-c3ccc(-c4cn[nH]c4)cc3)c2=O)c1.COc1cccc(Cn2c(CO)nn(-c3ccc(Br)cc3)c2=O)c1.Cl[Pd+].Nc1ccccc1-c1[c-]cccc1.
What is the InChIKey of 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?
The InChIKey is UELGPRRHIIGEFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H49P.C20H19N5O3.C17H16BrN3O3.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;1-28-18-4-2-3-14(9-18)12-24-19(13-26)23-25(20(24)27)17-7-5-15(6-8-17)16-10-21-22-11-16;1-24-15-4-2-3-12(9-15)10-20-16(11-22)19-21(17(20)23)14-7-5-13(18)6-8-14;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;2-11,26H,12-13H2,1H3,(H,21,22);2-9,22H,10-11H2,1H3;8-9H,1-7H3;1-6,8-9H,13H2;1H;/q;;;;-1;;+2/p-1.
What are the key properties of 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?
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 has a molecular weight of 1848.62 g/mol, XLogP of 20.20, 20 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161116517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).