3-(2-fluorophenyl)-7-(2-methylpropyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine

C19H20FN7O — CID 22609945

IUPAC3-(2-fluorophenyl)-7-(2-methylpropyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)Cc1cc2nnc(-c3ccccc3F)n2nc1OCc1ncnn1C
InChIInChI=1S/C19H20FN7O/c1-12(2)8-13-9-16-23-24-18(14-6-4-5-7-15(14)20)27(16)25-19(13)28-10-17-21-11-22-26(17)3/h4-7,9,11-12H,8,10H2,1-3H3
InChIKeyRTDMDVRQBYEGTO-UHFFFAOYSA-N
MW381.42 g/mol
LogP2.84
Rot. Bonds6

About 3-(2-fluorophenyl)-7-(2-methylpropyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine

3-(2-fluorophenyl)-7-(2-methylpropyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 22609945) has the molecular formula C19H20FN7O and a molecular weight of 381.42 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-7-(2-methylpropyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(2-fluorophenyl)-7-(2-methylpropyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID22609945
Molecular FormulaC19H20FN7O
Molecular Weight381.42 g/mol
Exact Mass381.17
IUPAC Name3-(2-fluorophenyl)-7-(2-methylpropyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)Cc1cc2nnc(-c3ccccc3F)n2nc1OCc1ncnn1C
InChIInChI=1S/C19H20FN7O/c1-12(2)8-13-9-16-23-24-18(14-6-4-5-7-15(14)20)27(16)25-19(13)28-10-17-21-11-22-26(17)3/h4-7,9,11-12H,8,10H2,1-3H3
InChIKeyRTDMDVRQBYEGTO-UHFFFAOYSA-N
XLogP2.84
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-7-(2-methylpropyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(2-fluorophenyl)-7-(2-methylpropyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine (CID 22609945) is 3-(2-fluorophenyl)-7-(2-methylpropyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(2-fluorophenyl)-7-(2-methylpropyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(2-fluorophenyl)-7-(2-methylpropyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine is CC(C)Cc1cc2nnc(-c3ccccc3F)n2nc1OCc1ncnn1C.
What is the InChIKey of 3-(2-fluorophenyl)-7-(2-methylpropyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is RTDMDVRQBYEGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN7O/c1-12(2)8-13-9-16-23-24-18(14-6-4-5-7-15(14)20)27(16)25-19(13)28-10-17-21-11-22-26(17)3/h4-7,9,11-12H,8,10H2,1-3H3.
What are the key properties of 3-(2-fluorophenyl)-7-(2-methylpropyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine?
3-(2-fluorophenyl)-7-(2-methylpropyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 381.42 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-7-(2-methylpropyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 22609945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).