N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine

C20H15F3N6O — CID 70901807

IUPACN-[(3-phenyl-1H-pyrazol-5-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine
SMILESFC(F)(F)Oc1cccc(-c2cnnc(NCc3cc(-c4ccccc4)n[nH]3)n2)c1
InChIInChI=1S/C20H15F3N6O/c21-20(22,23)30-16-8-4-7-14(9-16)18-12-25-29-19(26-18)24-11-15-10-17(28-27-15)13-5-2-1-3-6-13/h1-10,12H,11H2,(H,27,28)(H,24,26,29)
InChIKeyZTJCEMYLADGBQN-UHFFFAOYSA-N
MW412.38 g/mol
LogP4.44
Rot. Bonds6

About N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine

N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine (PubChem CID 70901807) has the molecular formula C20H15F3N6O and a molecular weight of 412.38 g/mol. Its IUPAC name is N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-[(3-phenyl-1H-pyrazol-5-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine
PubChem CID70901807
Molecular FormulaC20H15F3N6O
Molecular Weight412.38 g/mol
Exact Mass412.13
IUPAC NameN-[(3-phenyl-1H-pyrazol-5-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine
SMILESFC(F)(F)Oc1cccc(-c2cnnc(NCc3cc(-c4ccccc4)n[nH]3)n2)c1
InChIInChI=1S/C20H15F3N6O/c21-20(22,23)30-16-8-4-7-14(9-16)18-12-25-29-19(26-18)24-11-15-10-17(28-27-15)13-5-2-1-3-6-13/h1-10,12H,11H2,(H,27,28)(H,24,26,29)
InChIKeyZTJCEMYLADGBQN-UHFFFAOYSA-N
XLogP4.44
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine?
The IUPAC name of N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine (CID 70901807) is N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine.
What is the SMILES notation for N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine?
The canonical SMILES for N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine is FC(F)(F)Oc1cccc(-c2cnnc(NCc3cc(-c4ccccc4)n[nH]3)n2)c1.
What is the InChIKey of N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine?
The InChIKey is ZTJCEMYLADGBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O/c21-20(22,23)30-16-8-4-7-14(9-16)18-12-25-29-19(26-18)24-11-15-10-17(28-27-15)13-5-2-1-3-6-13/h1-10,12H,11H2,(H,27,28)(H,24,26,29).
What are the key properties of N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine?
N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine has a molecular weight of 412.38 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 70901807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).