5-(4-isoquinolin-1-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine

C24H16F3N5O — CID 53476751

IUPAC5-(4-isoquinolin-1-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESFC(F)(F)c1cccc(Nc2n[nH]c(-c3ccc(Oc4nccc5ccccc45)cc3)n2)c1
InChIInChI=1S/C24H16F3N5O/c25-24(26,27)17-5-3-6-18(14-17)29-23-30-21(31-32-23)16-8-10-19(11-9-16)33-22-20-7-2-1-4-15(20)12-13-28-22/h1-14H,(H2,29,30,31,32)
InChIKeyIWBPVVDATMRUJK-UHFFFAOYSA-N
MW447.42 g/mol
LogP6.57
Rot. Bonds5

About 5-(4-isoquinolin-1-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine

5-(4-isoquinolin-1-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 53476751) has the molecular formula C24H16F3N5O and a molecular weight of 447.42 g/mol. Its IUPAC name is 5-(4-isoquinolin-1-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4-isoquinolin-1-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID53476751
Molecular FormulaC24H16F3N5O
Molecular Weight447.42 g/mol
Exact Mass447.13
IUPAC Name5-(4-isoquinolin-1-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESFC(F)(F)c1cccc(Nc2n[nH]c(-c3ccc(Oc4nccc5ccccc45)cc3)n2)c1
InChIInChI=1S/C24H16F3N5O/c25-24(26,27)17-5-3-6-18(14-17)29-23-30-21(31-32-23)16-8-10-19(11-9-16)33-22-20-7-2-1-4-15(20)12-13-28-22/h1-14H,(H2,29,30,31,32)
InChIKeyIWBPVVDATMRUJK-UHFFFAOYSA-N
XLogP6.57
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.42
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-isoquinolin-1-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4-isoquinolin-1-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (CID 53476751) is 5-(4-isoquinolin-1-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4-isoquinolin-1-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4-isoquinolin-1-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is FC(F)(F)c1cccc(Nc2n[nH]c(-c3ccc(Oc4nccc5ccccc45)cc3)n2)c1.
What is the InChIKey of 5-(4-isoquinolin-1-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is IWBPVVDATMRUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N5O/c25-24(26,27)17-5-3-6-18(14-17)29-23-30-21(31-32-23)16-8-10-19(11-9-16)33-22-20-7-2-1-4-15(20)12-13-28-22/h1-14H,(H2,29,30,31,32).
What are the key properties of 5-(4-isoquinolin-1-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
5-(4-isoquinolin-1-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 447.42 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-isoquinolin-1-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 53476751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).