N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine;N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine

C42H36F8N12O2 — CID 161076850

IUPACN-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine;N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
SMILESCOc1cc(-c2nc(Nc3ccc(F)cc3C(F)(F)F)n(C)n2)ccc1-n1cnc(C)c1.COc1cc(-c2nc(Nc3ccc(F)cc3C(F)(F)F)nn2C)ccc1-n1cnc(C)c1
InChIInChI=1S/2C21H18F4N6O/c1-12-10-31(11-26-12)17-7-4-13(8-18(17)32-3)19-28-20(29-30(19)2)27-16-6-5-14(22)9-15(16)21(23,24)25;1-12-10-31(11-26-12)17-7-4-13(8-18(17)32-3)19-28-20(30(2)29-19)27-16-6-5-14(22)9-15(16)21(23,24)25/h4-11H,1-3H3,(H,27,29);4-11H,1-3H3,(H,27,28,29)
InChIKeyUFJVZQPVIPFNBM-UHFFFAOYSA-N
MW892.82 g/mol
LogP9.77
Rot. Bonds10

About N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine;N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine

N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine;N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine (PubChem CID 161076850) has the molecular formula C42H36F8N12O2 and a molecular weight of 892.82 g/mol. Its IUPAC name is N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine;N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine;N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
PubChem CID161076850
Molecular FormulaC42H36F8N12O2
Molecular Weight892.82 g/mol
Exact Mass892.30
IUPAC NameN-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine;N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
SMILESCOc1cc(-c2nc(Nc3ccc(F)cc3C(F)(F)F)n(C)n2)ccc1-n1cnc(C)c1.COc1cc(-c2nc(Nc3ccc(F)cc3C(F)(F)F)nn2C)ccc1-n1cnc(C)c1
InChIInChI=1S/2C21H18F4N6O/c1-12-10-31(11-26-12)17-7-4-13(8-18(17)32-3)19-28-20(29-30(19)2)27-16-6-5-14(22)9-15(16)21(23,24)25;1-12-10-31(11-26-12)17-7-4-13(8-18(17)32-3)19-28-20(30(2)29-19)27-16-6-5-14(22)9-15(16)21(23,24)25/h4-11H,1-3H3,(H,27,29);4-11H,1-3H3,(H,27,28,29)
InChIKeyUFJVZQPVIPFNBM-UHFFFAOYSA-N
XLogP9.77
TPSA139.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.82
LogP ≤ 59.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine;N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-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

N-[(1S)-1-(3-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazin-3-amine
CID 42632635
N-[(1S)-1-(2-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazin-3-amine
CID 42632637
N-[(1S)-1-(4-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylpyridazin-3-amine
CID 42632653
N-[(1S)-1-(4-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazin-3-amine
CID 42632750
N-[(1R)-1-(4-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazin-3-amine
CID 42632752
N-[(4-fluorophenyl)methyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazin-3-amine
CID 42632772
N-[(1S)-1-(4-fluorophenyl)propyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazin-3-amine
CID 42632842
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[1-(3,4,5-trifluorophenyl)ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
CID 42633502
8-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
CID 42633863
5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-(2-methylphenyl)-1,2,4-triazol-3-amine
CID 49872385
5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
CID 49872482
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[1-(2,4,6-trifluorophenyl)ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
CID 53316726

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine;N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine?
The IUPAC name of N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine;N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine (CID 161076850) is N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine;N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine;N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine;N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine is COc1cc(-c2nc(Nc3ccc(F)cc3C(F)(F)F)n(C)n2)ccc1-n1cnc(C)c1.COc1cc(-c2nc(Nc3ccc(F)cc3C(F)(F)F)nn2C)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine;N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine?
The InChIKey is UFJVZQPVIPFNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H18F4N6O/c1-12-10-31(11-26-12)17-7-4-13(8-18(17)32-3)19-28-20(29-30(19)2)27-16-6-5-14(22)9-15(16)21(23,24)25;1-12-10-31(11-26-12)17-7-4-13(8-18(17)32-3)19-28-20(30(2)29-19)27-16-6-5-14(22)9-15(16)21(23,24)25/h4-11H,1-3H3,(H,27,29);4-11H,1-3H3,(H,27,28,29).
What are the key properties of N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine;N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine?
N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine;N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine has a molecular weight of 892.82 g/mol, XLogP of 9.77, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine;N-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 161076850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).