2-benzyl-6-bromo-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;bis(2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine);2-benzyl-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;(4-fluorophenyl)boronic acid

C99H88BBrF4N20O8 — CID 163506636

IUPAC2-benzyl-6-bromo-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;bis(2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine);2-benzyl-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;(4-fluorophenyl)boronic acid
SMILESCOc1ccc(CNc2nc(-c3ccc(F)cc3)cn3nc(Cc4ccccc4)nc23)c(OC)c1.COc1ccc(CNc2nc(-c3ccc(F)cc3)cn3nc(Cc4ccccc4)nc23)c(OC)c1.COc1ccc(CNc2nc(Br)cn3nc(Cc4ccccc4)nc23)c(OC)c1.Nc1nc(-c2ccc(F)cc2)cn2nc(Cc3ccccc3)nc12.OB(O)c1ccc(F)cc1
InChIInChI=1S/2C27H24FN5O2.C21H20BrN5O2.C18H14FN5.C6H6BFO2/c2*1-34-22-13-10-20(24(15-22)35-2)16-29-26-27-31-25(14-18-6-4-3-5-7-18)32-33(27)17-23(30-26)19-8-11-21(28)12-9-19;1-28-16-9-8-15(17(11-16)29-2)12-23-20-21-25-19(10-14-6-4-3-5-7-14)26-27(21)13-18(22)24-20;19-14-8-6-13(7-9-14)15-11-24-18(17(20)21-15)22-16(23-24)10-12-4-2-1-3-5-12;8-6-3-1-5(2-4-6)7(9)10/h2*3-13,15,17H,14,16H2,1-2H3,(H,29,30);3-9,11,13H,10,12H2,1-2H3,(H,23,24);1-9,11H,10H2,(H2,20,21);1-4,9-10H
InChIKeyCZCQSLCEMCTXTN-UHFFFAOYSA-N
MW1852.63 g/mol
LogP17.02
Rot. Bonds27

About 2-benzyl-6-bromo-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;bis(2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine);2-benzyl-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;(4-fluorophenyl)boronic acid

2-benzyl-6-bromo-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;bis(2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine);2-benzyl-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;(4-fluorophenyl)boronic acid (PubChem CID 163506636) has the molecular formula C99H88BBrF4N20O8 and a molecular weight of 1852.63 g/mol. Its IUPAC name is 2-benzyl-6-bromo-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;bis(2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine);2-benzyl-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;(4-fluorophenyl)boronic acid.

Molecular Properties

Compound Name2-benzyl-6-bromo-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;bis(2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine);2-benzyl-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;(4-fluorophenyl)boronic acid
PubChem CID163506636
Molecular FormulaC99H88BBrF4N20O8
Molecular Weight1852.63 g/mol
Exact Mass1850.63
IUPAC Name2-benzyl-6-bromo-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;bis(2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine);2-benzyl-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;(4-fluorophenyl)boronic acid
SMILESCOc1ccc(CNc2nc(-c3ccc(F)cc3)cn3nc(Cc4ccccc4)nc23)c(OC)c1.COc1ccc(CNc2nc(-c3ccc(F)cc3)cn3nc(Cc4ccccc4)nc23)c(OC)c1.COc1ccc(CNc2nc(Br)cn3nc(Cc4ccccc4)nc23)c(OC)c1.Nc1nc(-c2ccc(F)cc2)cn2nc(Cc3ccccc3)nc12.OB(O)c1ccc(F)cc1
InChIInChI=1S/2C27H24FN5O2.C21H20BrN5O2.C18H14FN5.C6H6BFO2/c2*1-34-22-13-10-20(24(15-22)35-2)16-29-26-27-31-25(14-18-6-4-3-5-7-18)32-33(27)17-23(30-26)19-8-11-21(28)12-9-19;1-28-16-9-8-15(17(11-16)29-2)12-23-20-21-25-19(10-14-6-4-3-5-7-14)26-27(21)13-18(22)24-20;19-14-8-6-13(7-9-14)15-11-24-18(17(20)21-15)22-16(23-24)10-12-4-2-1-3-5-12;8-6-3-1-5(2-4-6)7(9)10/h2*3-13,15,17H,14,16H2,1-2H3,(H,29,30);3-9,11,13H,10,12H2,1-2H3,(H,23,24);1-9,11H,10H2,(H2,20,21);1-4,9-10H
InChIKeyCZCQSLCEMCTXTN-UHFFFAOYSA-N
XLogP17.02
TPSA330.27 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds27
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001852.63
LogP ≤ 517.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-benzyl-6-bromo-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;bis(2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine);2-benzyl-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;(4-fluorophenyl)boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-bromo-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;bis(2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine);2-benzyl-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;(4-fluorophenyl)boronic acid?
The IUPAC name of 2-benzyl-6-bromo-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;bis(2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine);2-benzyl-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;(4-fluorophenyl)boronic acid (CID 163506636) is 2-benzyl-6-bromo-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;bis(2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine);2-benzyl-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;(4-fluorophenyl)boronic acid.
What is the SMILES notation for 2-benzyl-6-bromo-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;bis(2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine);2-benzyl-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;(4-fluorophenyl)boronic acid?
The canonical SMILES for 2-benzyl-6-bromo-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;bis(2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine);2-benzyl-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;(4-fluorophenyl)boronic acid is COc1ccc(CNc2nc(-c3ccc(F)cc3)cn3nc(Cc4ccccc4)nc23)c(OC)c1.COc1ccc(CNc2nc(-c3ccc(F)cc3)cn3nc(Cc4ccccc4)nc23)c(OC)c1.COc1ccc(CNc2nc(Br)cn3nc(Cc4ccccc4)nc23)c(OC)c1.Nc1nc(-c2ccc(F)cc2)cn2nc(Cc3ccccc3)nc12.OB(O)c1ccc(F)cc1.
What is the InChIKey of 2-benzyl-6-bromo-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;bis(2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine);2-benzyl-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;(4-fluorophenyl)boronic acid?
The InChIKey is CZCQSLCEMCTXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H24FN5O2.C21H20BrN5O2.C18H14FN5.C6H6BFO2/c2*1-34-22-13-10-20(24(15-22)35-2)16-29-26-27-31-25(14-18-6-4-3-5-7-18)32-33(27)17-23(30-26)19-8-11-21(28)12-9-19;1-28-16-9-8-15(17(11-16)29-2)12-23-20-21-25-19(10-14-6-4-3-5-7-14)26-27(21)13-18(22)24-20;19-14-8-6-13(7-9-14)15-11-24-18(17(20)21-15)22-16(23-24)10-12-4-2-1-3-5-12;8-6-3-1-5(2-4-6)7(9)10/h2*3-13,15,17H,14,16H2,1-2H3,(H,29,30);3-9,11,13H,10,12H2,1-2H3,(H,23,24);1-9,11H,10H2,(H2,20,21);1-4,9-10H.
What are the key properties of 2-benzyl-6-bromo-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;bis(2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine);2-benzyl-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;(4-fluorophenyl)boronic acid?
2-benzyl-6-bromo-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;bis(2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine);2-benzyl-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;(4-fluorophenyl)boronic acid has a molecular weight of 1852.63 g/mol, XLogP of 17.02, 27 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-bromo-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;bis(2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine);2-benzyl-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;(4-fluorophenyl)boronic acid is sourced from PubChem (CID 163506636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).