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

C20H16F4N6 — CID 66857904

IUPACN-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine
SMILESCc1cn(-c2ccc(-c3nc(Nc4cc(C(F)(F)F)ccc4F)n(C)n3)cc2)cn1
InChIInChI=1S/C20H16F4N6/c1-12-10-30(11-25-12)15-6-3-13(4-7-15)18-27-19(29(2)28-18)26-17-9-14(20(22,23)24)5-8-16(17)21/h3-11H,1-2H3,(H,26,27,28)
InChIKeyFZEKAQLRLZKYRE-UHFFFAOYSA-N
MW416.38 g/mol
LogP4.88
Rot. Bonds4

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

N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine (PubChem CID 66857904) has the molecular formula C20H16F4N6 and a molecular weight of 416.38 g/mol. Its IUPAC name is N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine
PubChem CID66857904
Molecular FormulaC20H16F4N6
Molecular Weight416.38 g/mol
Exact Mass416.14
IUPAC NameN-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine
SMILESCc1cn(-c2ccc(-c3nc(Nc4cc(C(F)(F)F)ccc4F)n(C)n3)cc2)cn1
InChIInChI=1S/C20H16F4N6/c1-12-10-30(11-25-12)15-6-3-13(4-7-15)18-27-19(29(2)28-18)26-17-9-14(20(22,23)24)5-8-16(17)21/h3-11H,1-2H3,(H,26,27,28)
InChIKeyFZEKAQLRLZKYRE-UHFFFAOYSA-N
XLogP4.88
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine?
The IUPAC name of N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine (CID 66857904) is N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine?
The canonical SMILES for N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine is Cc1cn(-c2ccc(-c3nc(Nc4cc(C(F)(F)F)ccc4F)n(C)n3)cc2)cn1.
What is the InChIKey of N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine?
The InChIKey is FZEKAQLRLZKYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N6/c1-12-10-30(11-25-12)15-6-3-13(4-7-15)18-27-19(29(2)28-18)26-17-9-14(20(22,23)24)5-8-16(17)21/h3-11H,1-2H3,(H,26,27,28).
What are the key properties of N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine?
N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine has a molecular weight of 416.38 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-[4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 66857904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).