5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine

C25H15F3N6O — CID 123973024

IUPAC5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILES[C-]#[N+]c1ccc2c(Oc3ccc(-c4nc(Nc5cccc(C(F)(F)F)c5)n[nH]4)cc3)ccnc2c1
InChIInChI=1S/C25H15F3N6O/c1-29-17-7-10-20-21(14-17)30-12-11-22(20)35-19-8-5-15(6-9-19)23-32-24(34-33-23)31-18-4-2-3-16(13-18)25(26,27)28/h2-14H,(H2,31,32,33,34)
InChIKeySPSYFHRXWGKLAF-UHFFFAOYSA-N
MW472.43 g/mol
LogP7.13
Rot. Bonds5

About 5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine

5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 123973024) has the molecular formula C25H15F3N6O and a molecular weight of 472.43 g/mol. Its IUPAC name is 5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID123973024
Molecular FormulaC25H15F3N6O
Molecular Weight472.43 g/mol
Exact Mass472.13
IUPAC Name5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILES[C-]#[N+]c1ccc2c(Oc3ccc(-c4nc(Nc5cccc(C(F)(F)F)c5)n[nH]4)cc3)ccnc2c1
InChIInChI=1S/C25H15F3N6O/c1-29-17-7-10-20-21(14-17)30-12-11-22(20)35-19-8-5-15(6-9-19)23-32-24(34-33-23)31-18-4-2-3-16(13-18)25(26,27)28/h2-14H,(H2,31,32,33,34)
InChIKeySPSYFHRXWGKLAF-UHFFFAOYSA-N
XLogP7.13
TPSA80.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.43
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine with MolForge

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Related Compounds

N-[3-(trifluoromethyl)phenyl]-5-[4-[7-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine
CID 53476750
5-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine
CID 53477318
4-(2-aminoethylsulfanyl)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine
CID 53475747
2-methylsulfanyl-6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidin-4-amine
CID 53477202
4-(4-phenoxyphenyl)-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 58040449
6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine
CID 53475749
3-[6-(trifluoromethyl)quinolin-4-yl]oxyaniline
CID 54773336
4-pyridin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 14347000
6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine
CID 53371901
N-(3,5-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
CID 53476287
6-[4-[3-[4-(trifluoromethoxy)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine
CID 59135308
6,7-diethoxy-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine
CID 50877956

Frequently Asked Questions

What is the IUPAC name of 5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (CID 123973024) is 5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is [C-]#[N+]c1ccc2c(Oc3ccc(-c4nc(Nc5cccc(C(F)(F)F)c5)n[nH]4)cc3)ccnc2c1.
What is the InChIKey of 5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is SPSYFHRXWGKLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F3N6O/c1-29-17-7-10-20-21(14-17)30-12-11-22(20)35-19-8-5-15(6-9-19)23-32-24(34-33-23)31-18-4-2-3-16(13-18)25(26,27)28/h2-14H,(H2,31,32,33,34).
What are the key properties of 5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 472.43 g/mol, XLogP of 7.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 123973024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).