1-[(2-fluorophenyl)methyl]-4-[[(2R)-1-phenylpropan-2-yl]amino]-6H-triazolo[4,5-d]pyridazin-7-one

C20H19FN6O — CID 101040810

IUPAC1-[(2-fluorophenyl)methyl]-4-[[(2R)-1-phenylpropan-2-yl]amino]-6H-triazolo[4,5-d]pyridazin-7-one
SMILESC[C@H](Cc1ccccc1)Nc1n[nH]c(=O)c2c1nnn2Cc1ccccc1F
InChIInChI=1S/C20H19FN6O/c1-13(11-14-7-3-2-4-8-14)22-19-17-18(20(28)25-24-19)27(26-23-17)12-15-9-5-6-10-16(15)21/h2-10,13H,11-12H2,1H3,(H,22,24)(H,25,28)/t13-/m1/s1
InChIKeyDVVNHMLHBSVEHX-CYBMUJFWSA-N
MW378.41 g/mol
LogP2.75
Rot. Bonds6

About 1-[(2-fluorophenyl)methyl]-4-[[(2R)-1-phenylpropan-2-yl]amino]-6H-triazolo[4,5-d]pyridazin-7-one

1-[(2-fluorophenyl)methyl]-4-[[(2R)-1-phenylpropan-2-yl]amino]-6H-triazolo[4,5-d]pyridazin-7-one (PubChem CID 101040810) has the molecular formula C20H19FN6O and a molecular weight of 378.41 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-4-[[(2R)-1-phenylpropan-2-yl]amino]-6H-triazolo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-4-[[(2R)-1-phenylpropan-2-yl]amino]-6H-triazolo[4,5-d]pyridazin-7-one
PubChem CID101040810
Molecular FormulaC20H19FN6O
Molecular Weight378.41 g/mol
Exact Mass378.16
IUPAC Name1-[(2-fluorophenyl)methyl]-4-[[(2R)-1-phenylpropan-2-yl]amino]-6H-triazolo[4,5-d]pyridazin-7-one
SMILESC[C@H](Cc1ccccc1)Nc1n[nH]c(=O)c2c1nnn2Cc1ccccc1F
InChIInChI=1S/C20H19FN6O/c1-13(11-14-7-3-2-4-8-14)22-19-17-18(20(28)25-24-19)27(26-23-17)12-15-9-5-6-10-16(15)21/h2-10,13H,11-12H2,1H3,(H,22,24)(H,25,28)/t13-/m1/s1
InChIKeyDVVNHMLHBSVEHX-CYBMUJFWSA-N
XLogP2.75
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(2R)-1-phenylpropan-2-yl]amino]-1-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyridazin-7-one
CID 101040808
4-chloro-3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyridazin-7-amine
CID 101040816
1-benzyl-4-[[(1S)-1-phenylethyl]amino]-6H-triazolo[4,5-d]pyridazin-7-one
CID 10382985
1-[(2-fluorophenyl)methyl]-4-methyl-6H-triazolo[4,5-d]pyridazin-7-one
CID 23610254
3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyrimidin-7-amine
CID 100991056
4-chloro-3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyridazin-7-amine
CID 10740445
4-chloro-3-[(2-fluorophenyl)methyl]-N-(1-phenylethyl)triazolo[4,5-d]pyridazin-7-amine
CID 10691342
3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyrimidin-7-amine
CID 10571730
1-benzyl-4-(diethylamino)-6H-triazolo[4,5-d]pyridazin-7-one
CID 10402423
1-(1-phenylethyl)-4-(2-phenylhydrazinyl)-6H-triazolo[4,5-d]pyridazin-7-one
CID 10617639
3-[(2-fluorophenyl)methyl]-7-N-methyltriazolo[4,5-d]pyrimidine-5,7-diamine
CID 19767722
1-[(2-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 82203906

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-4-[[(2R)-1-phenylpropan-2-yl]amino]-6H-triazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-4-[[(2R)-1-phenylpropan-2-yl]amino]-6H-triazolo[4,5-d]pyridazin-7-one (CID 101040810) is 1-[(2-fluorophenyl)methyl]-4-[[(2R)-1-phenylpropan-2-yl]amino]-6H-triazolo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-4-[[(2R)-1-phenylpropan-2-yl]amino]-6H-triazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-4-[[(2R)-1-phenylpropan-2-yl]amino]-6H-triazolo[4,5-d]pyridazin-7-one is C[C@H](Cc1ccccc1)Nc1n[nH]c(=O)c2c1nnn2Cc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-4-[[(2R)-1-phenylpropan-2-yl]amino]-6H-triazolo[4,5-d]pyridazin-7-one?
The InChIKey is DVVNHMLHBSVEHX-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19FN6O/c1-13(11-14-7-3-2-4-8-14)22-19-17-18(20(28)25-24-19)27(26-23-17)12-15-9-5-6-10-16(15)21/h2-10,13H,11-12H2,1H3,(H,22,24)(H,25,28)/t13-/m1/s1.
What are the key properties of 1-[(2-fluorophenyl)methyl]-4-[[(2R)-1-phenylpropan-2-yl]amino]-6H-triazolo[4,5-d]pyridazin-7-one?
1-[(2-fluorophenyl)methyl]-4-[[(2R)-1-phenylpropan-2-yl]amino]-6H-triazolo[4,5-d]pyridazin-7-one has a molecular weight of 378.41 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-4-[[(2R)-1-phenylpropan-2-yl]amino]-6H-triazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 101040810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).