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

C23H16F3N7O — CID 53477318

IUPAC5-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine
SMILESNc1ncc2c(Oc3ccc(-c4nc(Nc5cccc(C(F)(F)F)c5)n[nH]4)cc3)cccc2n1
InChIInChI=1S/C23H16F3N7O/c24-23(25,26)14-3-1-4-15(11-14)29-22-31-20(32-33-22)13-7-9-16(10-8-13)34-19-6-2-5-18-17(19)12-28-21(27)30-18/h1-12H,(H2,27,28,30)(H2,29,31,32,33)
InChIKeyWQIAVZVUGMZUCJ-UHFFFAOYSA-N
MW463.42 g/mol
LogP5.55
Rot. Bonds5

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

5-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine (PubChem CID 53477318) has the molecular formula C23H16F3N7O and a molecular weight of 463.42 g/mol. Its IUPAC name is 5-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine.

Molecular Properties

Compound Name5-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine
PubChem CID53477318
Molecular FormulaC23H16F3N7O
Molecular Weight463.42 g/mol
Exact Mass463.14
IUPAC Name5-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine
SMILESNc1ncc2c(Oc3ccc(-c4nc(Nc5cccc(C(F)(F)F)c5)n[nH]4)cc3)cccc2n1
InChIInChI=1S/C23H16F3N7O/c24-23(25,26)14-3-1-4-15(11-14)29-22-31-20(32-33-22)13-7-9-16(10-8-13)34-19-6-2-5-18-17(19)12-28-21(27)30-18/h1-12H,(H2,27,28,30)(H2,29,31,32,33)
InChIKeyWQIAVZVUGMZUCJ-UHFFFAOYSA-N
XLogP5.55
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.42
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 57339840
CID 57339840
CID 10215809
CID 10215809
CID 57390292
CID 57390292
CID 72725512
CID 72725512
CID 76848956
CID 76848956
CID 53322526
CID 53322526
CID 145982088
CID 145982088
CID 156009634
CID 156009634
CID 156017133
CID 156017133
CID 164609667
CID 164609667
CID 164613241
CID 164613241
CID 164614612
CID 164614612

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine?
The IUPAC name of 5-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine (CID 53477318) is 5-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine.
What is the SMILES notation for 5-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine?
The canonical SMILES for 5-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine is Nc1ncc2c(Oc3ccc(-c4nc(Nc5cccc(C(F)(F)F)c5)n[nH]4)cc3)cccc2n1.
What is the InChIKey of 5-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine?
The InChIKey is WQIAVZVUGMZUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N7O/c24-23(25,26)14-3-1-4-15(11-14)29-22-31-20(32-33-22)13-7-9-16(10-8-13)34-19-6-2-5-18-17(19)12-28-21(27)30-18/h1-12H,(H2,27,28,30)(H2,29,31,32,33).
What are the key properties of 5-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine?
5-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine has a molecular weight of 463.42 g/mol, XLogP of 5.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinazolin-2-amine is sourced from PubChem (CID 53477318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).