6-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole

C36H27FN6 — CID 68929823

IUPAC6-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole
SMILESCc1nc(-c2cc3c(/C=C/c4cccnc4)nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2F)n[nH]1
InChIInChI=1S/C36H27FN6/c1-25-39-35(41-40-25)30-22-31-33(20-19-26-12-11-21-38-24-26)42-43(34(31)23-32(30)37)36(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-24H,1H3,(H,39,40,41)/b20-19+
InChIKeyZVJQLFNHJZJOCI-FMQUCBEESA-N
MW562.65 g/mol
LogP7.67
Rot. Bonds7

About 6-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole

6-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole (PubChem CID 68929823) has the molecular formula C36H27FN6 and a molecular weight of 562.65 g/mol. Its IUPAC name is 6-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole.

Molecular Properties

Compound Name6-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole
PubChem CID68929823
Molecular FormulaC36H27FN6
Molecular Weight562.65 g/mol
Exact Mass562.23
IUPAC Name6-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole
SMILESCc1nc(-c2cc3c(/C=C/c4cccnc4)nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2F)n[nH]1
InChIInChI=1S/C36H27FN6/c1-25-39-35(41-40-25)30-22-31-33(20-19-26-12-11-21-38-24-26)42-43(34(31)23-32(30)37)36(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-24H,1H3,(H,39,40,41)/b20-19+
InChIKeyZVJQLFNHJZJOCI-FMQUCBEESA-N
XLogP7.67
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.65
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole?
The IUPAC name of 6-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole (CID 68929823) is 6-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole.
What is the SMILES notation for 6-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole?
The canonical SMILES for 6-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole is Cc1nc(-c2cc3c(/C=C/c4cccnc4)nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2F)n[nH]1.
What is the InChIKey of 6-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole?
The InChIKey is ZVJQLFNHJZJOCI-FMQUCBEESA-N. The full InChI is InChI=1S/C36H27FN6/c1-25-39-35(41-40-25)30-22-31-33(20-19-26-12-11-21-38-24-26)42-43(34(31)23-32(30)37)36(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-24H,1H3,(H,39,40,41)/b20-19+.
What are the key properties of 6-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole?
6-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole has a molecular weight of 562.65 g/mol, XLogP of 7.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole is sourced from PubChem (CID 68929823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).