2-[5-methyl-3-(pyridazin-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol

C16H13F3N6O — CID 171763616

IUPAC2-[5-methyl-3-(pyridazin-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
SMILESCc1nc(NCc2cccnn2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C16H13F3N6O/c1-9-14(12-5-4-10(7-13(12)26)16(17,18)19)24-25-15(22-9)20-8-11-3-2-6-21-23-11/h2-7,26H,8H2,1H3,(H,20,22,25)
InChIKeySKQOBDNJSSWXTB-UHFFFAOYSA-N
MW362.32 g/mol
LogP2.97
Rot. Bonds4

About 2-[5-methyl-3-(pyridazin-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol

2-[5-methyl-3-(pyridazin-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol (PubChem CID 171763616) has the molecular formula C16H13F3N6O and a molecular weight of 362.32 g/mol. Its IUPAC name is 2-[5-methyl-3-(pyridazin-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[5-methyl-3-(pyridazin-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
PubChem CID171763616
Molecular FormulaC16H13F3N6O
Molecular Weight362.32 g/mol
Exact Mass362.11
IUPAC Name2-[5-methyl-3-(pyridazin-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
SMILESCc1nc(NCc2cccnn2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C16H13F3N6O/c1-9-14(12-5-4-10(7-13(12)26)16(17,18)19)24-25-15(22-9)20-8-11-3-2-6-21-23-11/h2-7,26H,8H2,1H3,(H,20,22,25)
InChIKeySKQOBDNJSSWXTB-UHFFFAOYSA-N
XLogP2.97
TPSA96.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-methyl-3-(pyridazin-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-(pyridazin-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[5-methyl-3-(pyridazin-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol (CID 171763616) is 2-[5-methyl-3-(pyridazin-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[5-methyl-3-(pyridazin-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[5-methyl-3-(pyridazin-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol is Cc1nc(NCc2cccnn2)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 2-[5-methyl-3-(pyridazin-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
The InChIKey is SKQOBDNJSSWXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N6O/c1-9-14(12-5-4-10(7-13(12)26)16(17,18)19)24-25-15(22-9)20-8-11-3-2-6-21-23-11/h2-7,26H,8H2,1H3,(H,20,22,25).
What are the key properties of 2-[5-methyl-3-(pyridazin-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
2-[5-methyl-3-(pyridazin-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol has a molecular weight of 362.32 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-(pyridazin-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171763616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).