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

C19H16ClFN6 — CID 10691342

IUPAC4-chloro-3-[(2-fluorophenyl)methyl]-N-(1-phenylethyl)triazolo[4,5-d]pyridazin-7-amine
SMILESCC(Nc1nnc(Cl)c2c1nnn2Cc1ccccc1F)c1ccccc1
InChIInChI=1S/C19H16ClFN6/c1-12(13-7-3-2-4-8-13)22-19-16-17(18(20)24-25-19)27(26-23-16)11-14-9-5-6-10-15(14)21/h2-10,12H,11H2,1H3,(H,22,25)
InChIKeyROQVAMULHKLWBW-UHFFFAOYSA-N
MW382.83 g/mol
LogP4.24
Rot. Bonds5

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

4-chloro-3-[(2-fluorophenyl)methyl]-N-(1-phenylethyl)triazolo[4,5-d]pyridazin-7-amine (PubChem CID 10691342) has the molecular formula C19H16ClFN6 and a molecular weight of 382.83 g/mol. Its IUPAC name is 4-chloro-3-[(2-fluorophenyl)methyl]-N-(1-phenylethyl)triazolo[4,5-d]pyridazin-7-amine.

Molecular Properties

Compound Name4-chloro-3-[(2-fluorophenyl)methyl]-N-(1-phenylethyl)triazolo[4,5-d]pyridazin-7-amine
PubChem CID10691342
Molecular FormulaC19H16ClFN6
Molecular Weight382.83 g/mol
Exact Mass382.11
IUPAC Name4-chloro-3-[(2-fluorophenyl)methyl]-N-(1-phenylethyl)triazolo[4,5-d]pyridazin-7-amine
SMILESCC(Nc1nnc(Cl)c2c1nnn2Cc1ccccc1F)c1ccccc1
InChIInChI=1S/C19H16ClFN6/c1-12(13-7-3-2-4-8-13)22-19-16-17(18(20)24-25-19)27(26-23-16)11-14-9-5-6-10-15(14)21/h2-10,12H,11H2,1H3,(H,22,25)
InChIKeyROQVAMULHKLWBW-UHFFFAOYSA-N
XLogP4.24
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-3-[(2-chlorophenyl)methyl]-N-[(1S)-1-phenylethyl]triazolo[4,5-d]pyridazin-7-amine
CID 101040818
4-chloro-3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyridazin-7-amine
CID 101040816
4-chloro-3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyridazin-7-amine
CID 10740445
1-benzyl-4-[[(1S)-1-phenylethyl]amino]-6H-triazolo[4,5-d]pyridazin-7-one
CID 10382985
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-N-[1-(4-chlorophenyl)ethyl]phthalazin-1-amine
CID 62142134
3-[(2-fluorophenyl)methyl]-7-N-methyltriazolo[4,5-d]pyrimidine-5,7-diamine
CID 19767722
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
1-[(2-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 82203906
3-benzyl-N-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine
CID 43816104

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-fluorophenyl)methyl]-N-(1-phenylethyl)triazolo[4,5-d]pyridazin-7-amine?
The IUPAC name of 4-chloro-3-[(2-fluorophenyl)methyl]-N-(1-phenylethyl)triazolo[4,5-d]pyridazin-7-amine (CID 10691342) is 4-chloro-3-[(2-fluorophenyl)methyl]-N-(1-phenylethyl)triazolo[4,5-d]pyridazin-7-amine.
What is the SMILES notation for 4-chloro-3-[(2-fluorophenyl)methyl]-N-(1-phenylethyl)triazolo[4,5-d]pyridazin-7-amine?
The canonical SMILES for 4-chloro-3-[(2-fluorophenyl)methyl]-N-(1-phenylethyl)triazolo[4,5-d]pyridazin-7-amine is CC(Nc1nnc(Cl)c2c1nnn2Cc1ccccc1F)c1ccccc1.
What is the InChIKey of 4-chloro-3-[(2-fluorophenyl)methyl]-N-(1-phenylethyl)triazolo[4,5-d]pyridazin-7-amine?
The InChIKey is ROQVAMULHKLWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN6/c1-12(13-7-3-2-4-8-13)22-19-16-17(18(20)24-25-19)27(26-23-16)11-14-9-5-6-10-15(14)21/h2-10,12H,11H2,1H3,(H,22,25).
What are the key properties of 4-chloro-3-[(2-fluorophenyl)methyl]-N-(1-phenylethyl)triazolo[4,5-d]pyridazin-7-amine?
4-chloro-3-[(2-fluorophenyl)methyl]-N-(1-phenylethyl)triazolo[4,5-d]pyridazin-7-amine has a molecular weight of 382.83 g/mol, XLogP of 4.24, 5 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-(1-phenylethyl)triazolo[4,5-d]pyridazin-7-amine is sourced from PubChem (CID 10691342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).