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

C22H21F3N6O2 — CID 67606672

IUPAC5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-amine
SMILESCOc1cc(Nc2nc(-c3ccc(-n4cnc(C)c4)c(OC)c3)nn2C)cc(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N6O2/c1-13-11-31(12-26-13)18-6-5-14(7-19(18)33-4)20-28-21(30(2)29-20)27-16-8-15(22(23,24)25)9-17(10-16)32-3/h5-12H,1-4H3,(H,27,28,29)
InChIKeyGVALCCSQBUYJDL-UHFFFAOYSA-N
MW458.44 g/mol
LogP4.76
Rot. Bonds6

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

5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-amine (PubChem CID 67606672) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-amine
PubChem CID67606672
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-amine
SMILESCOc1cc(Nc2nc(-c3ccc(-n4cnc(C)c4)c(OC)c3)nn2C)cc(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N6O2/c1-13-11-31(12-26-13)18-6-5-14(7-19(18)33-4)20-28-21(30(2)29-20)27-16-8-15(22(23,24)25)9-17(10-16)32-3/h5-12H,1-4H3,(H,27,28,29)
InChIKeyGVALCCSQBUYJDL-UHFFFAOYSA-N
XLogP4.76
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-amine (CID 67606672) is 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-amine is COc1cc(Nc2nc(-c3ccc(-n4cnc(C)c4)c(OC)c3)nn2C)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-amine?
The InChIKey is GVALCCSQBUYJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-13-11-31(12-26-13)18-6-5-14(7-19(18)33-4)20-28-21(30(2)29-20)27-16-8-15(22(23,24)25)9-17(10-16)32-3/h5-12H,1-4H3,(H,27,28,29).
What are the key properties of 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-amine?
5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-amine has a molecular weight of 458.44 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 67606672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).