N-(4-fluorophenyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide;N-(2-phenoxyethyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide

C46H35FN12O3 — CID 69424228

IUPACN-(4-fluorophenyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide;N-(2-phenoxyethyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide
SMILESO=C(NCCOc1ccccc1)c1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1.O=C(Nc1ccc(F)cc1)c1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1
InChIInChI=1S/C24H20N6O2.C22H15FN6O/c31-24(25-11-12-32-19-7-2-1-3-8-19)18-6-4-5-16(13-18)22-20-14-17(23-26-15-27-30-23)9-10-21(20)28-29-22;23-16-5-7-17(8-6-16)26-22(30)15-3-1-2-13(10-15)20-18-11-14(21-24-12-25-29-21)4-9-19(18)27-28-20/h1-10,13-15H,11-12H2,(H,25,31)(H,28,29)(H,26,27,30);1-12H,(H,26,30)(H,27,28)(H,24,25,29)
InChIKeyQMROMCBGKWWMEG-UHFFFAOYSA-N
MW822.87 g/mol
LogP8.23
Rot. Bonds11

About N-(4-fluorophenyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide;N-(2-phenoxyethyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide

N-(4-fluorophenyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide;N-(2-phenoxyethyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide (PubChem CID 69424228) has the molecular formula C46H35FN12O3 and a molecular weight of 822.87 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide;N-(2-phenoxyethyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide;N-(2-phenoxyethyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide
PubChem CID69424228
Molecular FormulaC46H35FN12O3
Molecular Weight822.87 g/mol
Exact Mass822.29
IUPAC NameN-(4-fluorophenyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide;N-(2-phenoxyethyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide
SMILESO=C(NCCOc1ccccc1)c1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1.O=C(Nc1ccc(F)cc1)c1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1
InChIInChI=1S/C24H20N6O2.C22H15FN6O/c31-24(25-11-12-32-19-7-2-1-3-8-19)18-6-4-5-16(13-18)22-20-14-17(23-26-15-27-30-23)9-10-21(20)28-29-22;23-16-5-7-17(8-6-16)26-22(30)15-3-1-2-13(10-15)20-18-11-14(21-24-12-25-29-21)4-9-19(18)27-28-20/h1-10,13-15H,11-12H2,(H,25,31)(H,28,29)(H,26,27,30);1-12H,(H,26,30)(H,27,28)(H,24,25,29)
InChIKeyQMROMCBGKWWMEG-UHFFFAOYSA-N
XLogP8.23
TPSA207.93 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.87
LogP ≤ 58.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-(4-fluorophenyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide;N-(2-phenoxyethyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide;N-(2-phenoxyethyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide?
The IUPAC name of N-(4-fluorophenyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide;N-(2-phenoxyethyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide (CID 69424228) is N-(4-fluorophenyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide;N-(2-phenoxyethyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide;N-(2-phenoxyethyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide?
The canonical SMILES for N-(4-fluorophenyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide;N-(2-phenoxyethyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide is O=C(NCCOc1ccccc1)c1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1.O=C(Nc1ccc(F)cc1)c1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1.
What is the InChIKey of N-(4-fluorophenyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide;N-(2-phenoxyethyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide?
The InChIKey is QMROMCBGKWWMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2.C22H15FN6O/c31-24(25-11-12-32-19-7-2-1-3-8-19)18-6-4-5-16(13-18)22-20-14-17(23-26-15-27-30-23)9-10-21(20)28-29-22;23-16-5-7-17(8-6-16)26-22(30)15-3-1-2-13(10-15)20-18-11-14(21-24-12-25-29-21)4-9-19(18)27-28-20/h1-10,13-15H,11-12H2,(H,25,31)(H,28,29)(H,26,27,30);1-12H,(H,26,30)(H,27,28)(H,24,25,29).
What are the key properties of N-(4-fluorophenyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide;N-(2-phenoxyethyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide?
N-(4-fluorophenyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide;N-(2-phenoxyethyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide has a molecular weight of 822.87 g/mol, XLogP of 8.23, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide;N-(2-phenoxyethyl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide is sourced from PubChem (CID 69424228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).