3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]aniline

C39H34N6O — CID 21101182

IUPAC3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]aniline
SMILESNc1cccc(-c2nn(C3CCCCO3)c3ccc(-c4ncn(C(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc23)c1
InChIInChI=1S/C39H34N6O/c40-33-20-12-13-28(25-33)37-34-26-29(22-23-35(34)45(42-37)36-21-10-11-24-46-36)38-41-27-44(43-38)39(30-14-4-1-5-15-30,31-16-6-2-7-17-31)32-18-8-3-9-19-32/h1-9,12-20,22-23,25-27,36H,10-11,21,24,40H2
InChIKeyJCDUOXCDAPEHFI-UHFFFAOYSA-N
MW602.74 g/mol
LogP8.08
Rot. Bonds7

About 3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]aniline

3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]aniline (PubChem CID 21101182) has the molecular formula C39H34N6O and a molecular weight of 602.74 g/mol. Its IUPAC name is 3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]aniline.

Molecular Properties

Compound Name3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]aniline
PubChem CID21101182
Molecular FormulaC39H34N6O
Molecular Weight602.74 g/mol
Exact Mass602.28
IUPAC Name3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]aniline
SMILESNc1cccc(-c2nn(C3CCCCO3)c3ccc(-c4ncn(C(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc23)c1
InChIInChI=1S/C39H34N6O/c40-33-20-12-13-28(25-33)37-34-26-29(22-23-35(34)45(42-37)36-21-10-11-24-46-36)38-41-27-44(43-38)39(30-14-4-1-5-15-30,31-16-6-2-7-17-31)32-18-8-3-9-19-32/h1-9,12-20,22-23,25-27,36H,10-11,21,24,40H2
InChIKeyJCDUOXCDAPEHFI-UHFFFAOYSA-N
XLogP8.08
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]aniline?
The IUPAC name of 3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]aniline (CID 21101182) is 3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]aniline.
What is the SMILES notation for 3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]aniline?
The canonical SMILES for 3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]aniline is Nc1cccc(-c2nn(C3CCCCO3)c3ccc(-c4ncn(C(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc23)c1.
What is the InChIKey of 3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]aniline?
The InChIKey is JCDUOXCDAPEHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N6O/c40-33-20-12-13-28(25-33)37-34-26-29(22-23-35(34)45(42-37)36-21-10-11-24-46-36)38-41-27-44(43-38)39(30-14-4-1-5-15-30,31-16-6-2-7-17-31)32-18-8-3-9-19-32/h1-9,12-20,22-23,25-27,36H,10-11,21,24,40H2.
What are the key properties of 3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]aniline?
3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]aniline has a molecular weight of 602.74 g/mol, XLogP of 8.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]aniline is sourced from PubChem (CID 21101182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).