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

C20H18F3N7O — CID 67608774

IUPAC5-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
SMILESCOc1cc(-c2nc(Nc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)n1
InChIInChI=1S/C20H18F3N7O/c1-12-24-11-30(27-12)16-8-7-13(9-17(16)31-3)18-26-19(29(2)28-18)25-15-6-4-5-14(10-15)20(21,22)23/h4-11H,1-3H3,(H,25,26,28)
InChIKeyLFIASPNVAFENEZ-UHFFFAOYSA-N
MW429.41 g/mol
LogP4.14
Rot. Bonds5

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

5-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine (PubChem CID 67608774) has the molecular formula C20H18F3N7O and a molecular weight of 429.41 g/mol. Its IUPAC name is 5-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
PubChem CID67608774
Molecular FormulaC20H18F3N7O
Molecular Weight429.41 g/mol
Exact Mass429.15
IUPAC Name5-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
SMILESCOc1cc(-c2nc(Nc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)n1
InChIInChI=1S/C20H18F3N7O/c1-12-24-11-30(27-12)16-8-7-13(9-17(16)31-3)18-26-19(29(2)28-18)25-15-6-4-5-14(10-15)20(21,22)23/h4-11H,1-3H3,(H,25,26,28)
InChIKeyLFIASPNVAFENEZ-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 5-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine (CID 67608774) is 5-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine is COc1cc(-c2nc(Nc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)n1.
What is the InChIKey of 5-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The InChIKey is LFIASPNVAFENEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O/c1-12-24-11-30(27-12)16-8-7-13(9-17(16)31-3)18-26-19(29(2)28-18)25-15-6-4-5-14(10-15)20(21,22)23/h4-11H,1-3H3,(H,25,26,28).
What are the key properties of 5-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
5-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-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 5-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 67608774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).