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

C21H21FN6O — CID 66856034

IUPACN-(2-fluoro-4-methylphenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
SMILESCOc1cc(-c2nc(Nc3ccc(C)cc3F)n(C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C21H21FN6O/c1-13-5-7-17(16(22)9-13)24-21-25-20(26-27(21)3)15-6-8-18(19(10-15)29-4)28-11-14(2)23-12-28/h5-12H,1-4H3,(H,24,25,26)
InChIKeyRLEXWOYUCIRXCL-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.18
Rot. Bonds5

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

N-(2-fluoro-4-methylphenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine (PubChem CID 66856034) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is N-(2-fluoro-4-methylphenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(2-fluoro-4-methylphenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
PubChem CID66856034
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC NameN-(2-fluoro-4-methylphenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
SMILESCOc1cc(-c2nc(Nc3ccc(C)cc3F)n(C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C21H21FN6O/c1-13-5-7-17(16(22)9-13)24-21-25-20(26-27(21)3)15-6-8-18(19(10-15)29-4)28-11-14(2)23-12-28/h5-12H,1-4H3,(H,24,25,26)
InChIKeyRLEXWOYUCIRXCL-UHFFFAOYSA-N
XLogP4.18
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-fluoro-2-methylphenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
CID 66856228
5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-amine
CID 66855626
5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(5-methoxy-2-methylphenyl)-2-methyl-1,2,4-triazol-3-amine
CID 67606450
N-(2-bromophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
CID 66856997
N-(2,3-dichlorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
CID 67608853
N-(2-bromophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine;hydrate;dihydrochloride
CID 67608492
[4-methoxy-2-[[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]methanol
CID 67606264
5-[3-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-amine
CID 118719629
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-5-[2-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 66857694
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-1H-1,2,4-triazole
CID 67797926
5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazole
CID 66856947
1-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-propan-2-yl-1,2,4-triazole
CID 67606398

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-methylphenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine?
The IUPAC name of N-(2-fluoro-4-methylphenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine (CID 66856034) is N-(2-fluoro-4-methylphenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(2-fluoro-4-methylphenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for N-(2-fluoro-4-methylphenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine is COc1cc(-c2nc(Nc3ccc(C)cc3F)n(C)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of N-(2-fluoro-4-methylphenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine?
The InChIKey is RLEXWOYUCIRXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O/c1-13-5-7-17(16(22)9-13)24-21-25-20(26-27(21)3)15-6-8-18(19(10-15)29-4)28-11-14(2)23-12-28/h5-12H,1-4H3,(H,24,25,26).
What are the key properties of N-(2-fluoro-4-methylphenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine?
N-(2-fluoro-4-methylphenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine has a molecular weight of 392.44 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-methylphenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 66856034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).