4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine

C24H17F3N6O — CID 53476523

IUPAC4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine
SMILESNc1cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)c2ccccc2n1
InChIInChI=1S/C24H17F3N6O/c25-24(26,27)15-4-3-5-16(12-15)29-23-31-22(32-33-23)14-8-10-17(11-9-14)34-20-13-21(28)30-19-7-2-1-6-18(19)20/h1-13H,(H2,28,30)(H2,29,31,32,33)
InChIKeyRPEKWBSBLOFRSS-UHFFFAOYSA-N
MW462.44 g/mol
LogP6.16
Rot. Bonds5

About 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine

4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine (PubChem CID 53476523) has the molecular formula C24H17F3N6O and a molecular weight of 462.44 g/mol. Its IUPAC name is 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine.

Molecular Properties

Compound Name4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine
PubChem CID53476523
Molecular FormulaC24H17F3N6O
Molecular Weight462.44 g/mol
Exact Mass462.14
IUPAC Name4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine
SMILESNc1cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)c2ccccc2n1
InChIInChI=1S/C24H17F3N6O/c25-24(26,27)15-4-3-5-16(12-15)29-23-31-22(32-33-23)14-8-10-17(11-9-14)34-20-13-21(28)30-19-7-2-1-6-18(19)20/h1-13H,(H2,28,30)(H2,29,31,32,33)
InChIKeyRPEKWBSBLOFRSS-UHFFFAOYSA-N
XLogP6.16
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.44
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine with MolForge

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Related Compounds

N-(5-methyl-1H-pyrazol-3-yl)-2-phenoxyquinazolin-4-amine
CID 9901505
2-(Methylthio)-6-[4-(5-{[3-(trifluoromethyl)phenyl]amino}-4H-1,2,4-triazol-3-yl)-phenoxy]-pyrimidin-4-amine
CID 53328059
7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine
CID 145982088
4-N-(5-ethyl-1H-pyrazol-3-yl)-5-methoxy-2-N-(2-phenylethyl)quinazoline-2,4-diamine
CID 164614612
4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-methoxyphenyl)ethyl]quinazoline-2,4-diamine
CID 164621751
4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-[[4-(trifluoromethoxy)phenyl]methyl]quinazoline-2,4-diamine
CID 168279038
3-Methyl-4-phenoxy-1H-pyrazolo(3,4-B)quinoline
CID 13449000
1-{4-[(2-Fluorobenzyl)oxy]phenyl}[1,2,4]triazolo[4,3-a]quinoline
CID 1045870
N-(2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
CID 53476185
N-[(3,4-difluorophenyl)methyl]-7-methoxy-1H-pyrazolo[5,4-b]quinolin-3-amine
CID 4054773
2-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 7765602
4-[[5-(p-tolyl)-4H-1,2,4-triazol-3-yl]methoxy]-2-(trifluoromethyl)quinazoline
CID 86578569

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine?
The IUPAC name of 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine (CID 53476523) is 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine.
What is the SMILES notation for 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine?
The canonical SMILES for 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine is Nc1cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)c2ccccc2n1.
What is the InChIKey of 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine?
The InChIKey is RPEKWBSBLOFRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N6O/c25-24(26,27)15-4-3-5-16(12-15)29-23-31-22(32-33-23)14-8-10-17(11-9-14)34-20-13-21(28)30-19-7-2-1-6-18(19)20/h1-13H,(H2,28,30)(H2,29,31,32,33).
What are the key properties of 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine?
4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine has a molecular weight of 462.44 g/mol, XLogP of 6.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine is sourced from PubChem (CID 53476523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).