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

C92H107BBrClF2N11O6PPd — CID 159294485

IUPAC4-(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
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(-c2ccc(-c3cn[nH]c3)cc2)cnn1Cc1cccc(F)c1.O=c1n(-c2ccc(Br)cc2)cnn1Cc1cccc(F)c1
InChIInChI=1S/C33H49P.C18H14FN5O.C15H11BrFN3O.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;19-16-3-1-2-13(8-16)11-24-18(25)23(12-22-24)17-6-4-14(5-7-17)15-9-20-21-10-15;16-12-4-6-14(7-5-12)19-10-18-20(15(19)21)9-11-2-1-3-13(17)8-11;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;1-10,12H,11H2,(H,20,21);1-8,10H,9H2;8-9H,1-7H3;1-6,8-9H,13H2;1H;/q;;;;-1;;+2/p-1
InChIKeyKZGVXTTYASEVKF-UHFFFAOYSA-M
MW1764.50 g/mol
LogP21.48
Rot. Bonds16

About 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

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 (PubChem CID 159294485) has the molecular formula C92H107BBrClF2N11O6PPd and a molecular weight of 1764.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID159294485
Molecular FormulaC92H107BBrClF2N11O6PPd
Molecular Weight1764.50 g/mol
Exact Mass1761.61
IUPAC Name4-(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
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(-c2ccc(-c3cn[nH]c3)cc2)cnn1Cc1cccc(F)c1.O=c1n(-c2ccc(Br)cc2)cnn1Cc1cccc(F)c1
InChIInChI=1S/C33H49P.C18H14FN5O.C15H11BrFN3O.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;19-16-3-1-2-13(8-16)11-24-18(25)23(12-22-24)17-6-4-14(5-7-17)15-9-20-21-10-15;16-12-4-6-14(7-5-12)19-10-18-20(15(19)21)9-11-2-1-3-13(17)8-11;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;1-10,12H,11H2,(H,20,21);1-8,10H,9H2;8-9H,1-7H3;1-6,8-9H,13H2;1H;/q;;;;-1;;+2/p-1
InChIKeyKZGVXTTYASEVKF-UHFFFAOYSA-M
XLogP21.48
TPSA196.92 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001764.50
LogP ≤ 521.48
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-(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 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
1-(4-bromo-3-methylphenyl)-3-[(3-fluorophenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1-[(3-fluorophenyl)methyl]-3-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one
CID 158808416
1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]imidazol-2-one;1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 159958483
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
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
3-(4-bromophenyl)-1-[(3-fluorophenyl)methyl]-4-methylimidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(carbon dioxide);1-[(3-fluorophenyl)methyl]-4-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one
CID 161524838
3-(4-bromophenyl)-1-[(3-fluorophenyl)methyl]-4-methylimidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(carbon dioxide);1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one
CID 161687880
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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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(-c2ccc(-c3cn[nH]c3)cc2)cnn1Cc1cccc(F)c1.O=c1n(-c2ccc(Br)cc2)cnn1Cc1cccc(F)c1.
What is the InChIKey of 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?
The InChIKey is KZGVXTTYASEVKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H49P.C18H14FN5O.C15H11BrFN3O.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;19-16-3-1-2-13(8-16)11-24-18(25)23(12-22-24)17-6-4-14(5-7-17)15-9-20-21-10-15;16-12-4-6-14(7-5-12)19-10-18-20(15(19)21)9-11-2-1-3-13(17)8-11;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;1-10,12H,11H2,(H,20,21);1-8,10H,9H2;8-9H,1-7H3;1-6,8-9H,13H2;1H;/q;;;;-1;;+2/p-1.
What are the key properties of 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?
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 has a molecular weight of 1764.50 g/mol, XLogP of 21.48, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159294485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).