4-chloro-3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyridazin-7-amine

C20H18ClFN6 — CID 101040816

IUPAC4-chloro-3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyridazin-7-amine
SMILESC[C@@H](Cc1ccccc1)Nc1nnc(Cl)c2c1nnn2Cc1ccccc1F
InChIInChI=1S/C20H18ClFN6/c1-13(11-14-7-3-2-4-8-14)23-20-17-18(19(21)25-26-20)28(27-24-17)12-15-9-5-6-10-16(15)22/h2-10,13H,11-12H2,1H3,(H,23,26)/t13-/m0/s1
InChIKeyGPTKHVXKNPAADL-ZDUSSCGKSA-N
MW396.86 g/mol
LogP4.11
Rot. Bonds6

About 4-chloro-3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyridazin-7-amine

4-chloro-3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyridazin-7-amine (PubChem CID 101040816) has the molecular formula C20H18ClFN6 and a molecular weight of 396.86 g/mol. Its IUPAC name is 4-chloro-3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyridazin-7-amine.

Molecular Properties

Compound Name4-chloro-3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyridazin-7-amine
PubChem CID101040816
Molecular FormulaC20H18ClFN6
Molecular Weight396.86 g/mol
Exact Mass396.13
IUPAC Name4-chloro-3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyridazin-7-amine
SMILESC[C@@H](Cc1ccccc1)Nc1nnc(Cl)c2c1nnn2Cc1ccccc1F
InChIInChI=1S/C20H18ClFN6/c1-13(11-14-7-3-2-4-8-14)23-20-17-18(19(21)25-26-20)28(27-24-17)12-15-9-5-6-10-16(15)22/h2-10,13H,11-12H2,1H3,(H,23,26)/t13-/m0/s1
InChIKeyGPTKHVXKNPAADL-ZDUSSCGKSA-N
XLogP4.11
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-[(2-fluorophenyl)methyl]-4-[[(2R)-1-phenylpropan-2-yl]amino]-6H-triazolo[4,5-d]pyridazin-7-one
CID 101040810
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-[(1S)-1-phenylethyl]triazolo[4,5-d]pyridazin-7-amine
CID 101040818
3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyrimidin-7-amine
CID 10571730
4-[[(2R)-1-phenylpropan-2-yl]amino]-1-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyridazin-7-one
CID 101040808
3-benzyl-N-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine
CID 43816104
3-[(2-fluorophenyl)methyl]-7-N-methyltriazolo[4,5-d]pyrimidine-5,7-diamine
CID 19767722
2,4,6-trichloro-N-[1-(2-fluorophenyl)propan-2-yl]aniline
CID 114828437
6-chloro-N-[(2-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-amine
CID 63271586
1-[(2-fluorophenyl)methyl]-4-methyl-6H-triazolo[4,5-d]pyridazin-7-one
CID 23610254

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyridazin-7-amine?
The IUPAC name of 4-chloro-3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyridazin-7-amine (CID 101040816) is 4-chloro-3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyridazin-7-amine.
What is the SMILES notation for 4-chloro-3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyridazin-7-amine?
The canonical SMILES for 4-chloro-3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyridazin-7-amine is C[C@@H](Cc1ccccc1)Nc1nnc(Cl)c2c1nnn2Cc1ccccc1F.
What is the InChIKey of 4-chloro-3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyridazin-7-amine?
The InChIKey is GPTKHVXKNPAADL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18ClFN6/c1-13(11-14-7-3-2-4-8-14)23-20-17-18(19(21)25-26-20)28(27-24-17)12-15-9-5-6-10-16(15)22/h2-10,13H,11-12H2,1H3,(H,23,26)/t13-/m0/s1.
What are the key properties of 4-chloro-3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyridazin-7-amine?
4-chloro-3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyridazin-7-amine has a molecular weight of 396.86 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyridazin-7-amine is sourced from PubChem (CID 101040816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).