N-[(4-methoxyphenyl)methyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine

C23H18F3N5O — CID 22118866

IUPACN-[(4-methoxyphenyl)methyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine
SMILESCOc1ccc(CNc2nc(-c3ccccn3)nnc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H18F3N5O/c1-32-18-11-5-15(6-12-18)14-28-22-20(16-7-9-17(10-8-16)23(24,25)26)30-31-21(29-22)19-4-2-3-13-27-19/h2-13H,14H2,1H3,(H,28,29,31)
InChIKeyLWLJQOTWRYWOQK-UHFFFAOYSA-N
MW437.43 g/mol
LogP5.24
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine

N-[(4-methoxyphenyl)methyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine (PubChem CID 22118866) has the molecular formula C23H18F3N5O and a molecular weight of 437.43 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine
PubChem CID22118866
Molecular FormulaC23H18F3N5O
Molecular Weight437.43 g/mol
Exact Mass437.15
IUPAC NameN-[(4-methoxyphenyl)methyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine
SMILESCOc1ccc(CNc2nc(-c3ccccn3)nnc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H18F3N5O/c1-32-18-11-5-15(6-12-18)14-28-22-20(16-7-9-17(10-8-16)23(24,25)26)30-31-21(29-22)19-4-2-3-13-27-19/h2-13H,14H2,1H3,(H,28,29,31)
InChIKeyLWLJQOTWRYWOQK-UHFFFAOYSA-N
XLogP5.24
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.43
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine (CID 22118866) is N-[(4-methoxyphenyl)methyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine is COc1ccc(CNc2nc(-c3ccccn3)nnc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine?
The InChIKey is LWLJQOTWRYWOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O/c1-32-18-11-5-15(6-12-18)14-28-22-20(16-7-9-17(10-8-16)23(24,25)26)30-31-21(29-22)19-4-2-3-13-27-19/h2-13H,14H2,1H3,(H,28,29,31).
What are the key properties of N-[(4-methoxyphenyl)methyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine?
N-[(4-methoxyphenyl)methyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine has a molecular weight of 437.43 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine is sourced from PubChem (CID 22118866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).