4-[[6-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol

C19H14F3N5O — CID 59339003

IUPAC4-[[6-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
SMILESOc1ccc(Cc2nnc3ccc(Nc4cccc(C(F)(F)F)c4)nn23)cc1
InChIInChI=1S/C19H14F3N5O/c20-19(21,22)13-2-1-3-14(11-13)23-16-8-9-17-24-25-18(27(17)26-16)10-12-4-6-15(28)7-5-12/h1-9,11,28H,10H2,(H,23,26)
InChIKeyQCTFFQBLXIOKIR-UHFFFAOYSA-N
MW385.35 g/mol
LogP4.18
Rot. Bonds4

About 4-[[6-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol

4-[[6-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol (PubChem CID 59339003) has the molecular formula C19H14F3N5O and a molecular weight of 385.35 g/mol. Its IUPAC name is 4-[[6-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[6-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
PubChem CID59339003
Molecular FormulaC19H14F3N5O
Molecular Weight385.35 g/mol
Exact Mass385.12
IUPAC Name4-[[6-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
SMILESOc1ccc(Cc2nnc3ccc(Nc4cccc(C(F)(F)F)c4)nn23)cc1
InChIInChI=1S/C19H14F3N5O/c20-19(21,22)13-2-1-3-14(11-13)23-16-8-9-17-24-25-18(27(17)26-16)10-12-4-6-15(28)7-5-12/h1-9,11,28H,10H2,(H,23,26)
InChIKeyQCTFFQBLXIOKIR-UHFFFAOYSA-N
XLogP4.18
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
The IUPAC name of 4-[[6-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol (CID 59339003) is 4-[[6-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol.
What is the SMILES notation for 4-[[6-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
The canonical SMILES for 4-[[6-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol is Oc1ccc(Cc2nnc3ccc(Nc4cccc(C(F)(F)F)c4)nn23)cc1.
What is the InChIKey of 4-[[6-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
The InChIKey is QCTFFQBLXIOKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O/c20-19(21,22)13-2-1-3-14(11-13)23-16-8-9-17-24-25-18(27(17)26-16)10-12-4-6-15(28)7-5-12/h1-9,11,28H,10H2,(H,23,26).
What are the key properties of 4-[[6-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
4-[[6-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol has a molecular weight of 385.35 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol is sourced from PubChem (CID 59339003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).