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

C20H18F3N7O — CID 67609505

IUPACN-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridin-3-amine
SMILESCOc1cc(-c2nc(Nc3cccnc3C(F)(F)F)n(C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H18F3N7O/c1-12-10-30(11-25-12)15-7-6-13(9-16(15)31-3)18-27-19(29(2)28-18)26-14-5-4-8-24-17(14)20(21,22)23/h4-11H,1-3H3,(H,26,27,28)
InChIKeyZUVQRAIUGSBOKT-UHFFFAOYSA-N
MW429.41 g/mol
LogP4.14
Rot. Bonds5

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

N-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridin-3-amine (PubChem CID 67609505) has the molecular formula C20H18F3N7O and a molecular weight of 429.41 g/mol. Its IUPAC name is N-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridin-3-amine.

Molecular Properties

Compound NameN-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridin-3-amine
PubChem CID67609505
Molecular FormulaC20H18F3N7O
Molecular Weight429.41 g/mol
Exact Mass429.15
IUPAC NameN-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridin-3-amine
SMILESCOc1cc(-c2nc(Nc3cccnc3C(F)(F)F)n(C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H18F3N7O/c1-12-10-30(11-25-12)15-7-6-13(9-16(15)31-3)18-27-19(29(2)28-18)26-14-5-4-8-24-17(14)20(21,22)23/h4-11H,1-3H3,(H,26,27,28)
InChIKeyZUVQRAIUGSBOKT-UHFFFAOYSA-N
XLogP4.14
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridin-3-amine?
The IUPAC name of N-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridin-3-amine (CID 67609505) is N-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridin-3-amine.
What is the SMILES notation for N-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridin-3-amine?
The canonical SMILES for N-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridin-3-amine is COc1cc(-c2nc(Nc3cccnc3C(F)(F)F)n(C)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridin-3-amine?
The InChIKey is ZUVQRAIUGSBOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O/c1-12-10-30(11-25-12)15-7-6-13(9-16(15)31-3)18-27-19(29(2)28-18)26-14-5-4-8-24-17(14)20(21,22)23/h4-11H,1-3H3,(H,26,27,28).
What are the key properties of N-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridin-3-amine?
N-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridin-3-amine has a molecular weight of 429.41 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)pyridin-3-amine is sourced from PubChem (CID 67609505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).