4-[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]aniline

C21H15FN6 — CID 22480153

IUPAC4-[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]aniline
SMILESNc1ccc(-c2nc(-c3ccc4[nH]nc(-c5ccc(F)cc5)c4c3)n[nH]2)cc1
InChIInChI=1S/C21H15FN6/c22-15-6-1-12(2-7-15)19-17-11-14(5-10-18(17)25-26-19)21-24-20(27-28-21)13-3-8-16(23)9-4-13/h1-11H,23H2,(H,25,26)(H,24,27,28)
InChIKeyGRXLHGYRTQKNAZ-UHFFFAOYSA-N
MW370.39 g/mol
LogP4.40
Rot. Bonds3

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

4-[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]aniline (PubChem CID 22480153) has the molecular formula C21H15FN6 and a molecular weight of 370.39 g/mol. Its IUPAC name is 4-[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]aniline.

Molecular Properties

Compound Name4-[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]aniline
PubChem CID22480153
Molecular FormulaC21H15FN6
Molecular Weight370.39 g/mol
Exact Mass370.13
IUPAC Name4-[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]aniline
SMILESNc1ccc(-c2nc(-c3ccc4[nH]nc(-c5ccc(F)cc5)c4c3)n[nH]2)cc1
InChIInChI=1S/C21H15FN6/c22-15-6-1-12(2-7-15)19-17-11-14(5-10-18(17)25-26-19)21-24-20(27-28-21)13-3-8-16(23)9-4-13/h1-11H,23H2,(H,25,26)(H,24,27,28)
InChIKeyGRXLHGYRTQKNAZ-UHFFFAOYSA-N
XLogP4.40
TPSA96.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]aniline?
The IUPAC name of 4-[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]aniline (CID 22480153) is 4-[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]aniline.
What is the SMILES notation for 4-[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]aniline?
The canonical SMILES for 4-[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]aniline is Nc1ccc(-c2nc(-c3ccc4[nH]nc(-c5ccc(F)cc5)c4c3)n[nH]2)cc1.
What is the InChIKey of 4-[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]aniline?
The InChIKey is GRXLHGYRTQKNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN6/c22-15-6-1-12(2-7-15)19-17-11-14(5-10-18(17)25-26-19)21-24-20(27-28-21)13-3-8-16(23)9-4-13/h1-11H,23H2,(H,25,26)(H,24,27,28).
What are the key properties of 4-[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]aniline?
4-[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]aniline has a molecular weight of 370.39 g/mol, XLogP of 4.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]aniline is sourced from PubChem (CID 22480153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).