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

C20H18Cl2N6 — CID 10740445

IUPAC4-chloro-3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyridazin-7-amine
SMILESCC(Cc1ccccc1)Nc1nnc(Cl)c2c1nnn2Cc1ccccc1Cl
InChIInChI=1S/C20H18Cl2N6/c1-13(11-14-7-3-2-4-8-14)23-20-17-18(19(22)25-26-20)28(27-24-17)12-15-9-5-6-10-16(15)21/h2-10,13H,11-12H2,1H3,(H,23,26)
InChIKeyLBKUCALTCCQGCA-UHFFFAOYSA-N
MW413.31 g/mol
LogP4.62
Rot. Bonds6

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

4-chloro-3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyridazin-7-amine (PubChem CID 10740445) has the molecular formula C20H18Cl2N6 and a molecular weight of 413.31 g/mol. Its IUPAC name is 4-chloro-3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyridazin-7-amine.

Molecular Properties

Compound Name4-chloro-3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyridazin-7-amine
PubChem CID10740445
Molecular FormulaC20H18Cl2N6
Molecular Weight413.31 g/mol
Exact Mass412.10
IUPAC Name4-chloro-3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyridazin-7-amine
SMILESCC(Cc1ccccc1)Nc1nnc(Cl)c2c1nnn2Cc1ccccc1Cl
InChIInChI=1S/C20H18Cl2N6/c1-13(11-14-7-3-2-4-8-14)23-20-17-18(19(22)25-26-20)28(27-24-17)12-15-9-5-6-10-16(15)21/h2-10,13H,11-12H2,1H3,(H,23,26)
InChIKeyLBKUCALTCCQGCA-UHFFFAOYSA-N
XLogP4.62
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(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-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-[[(2R)-1-phenylpropan-2-yl]amino]-1-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyridazin-7-one
CID 101040808
1-benzyl-4-[[(1S)-1-phenylethyl]amino]-6H-triazolo[4,5-d]pyridazin-7-one
CID 10382985
N-benzyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine
CID 3224384
[3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]hydrazine
CID 11780774
3,5-dichloro-2-N-ethyl-6-N-(1-phenylpropan-2-yl)pyridine-2,6-diamine
CID 102758123
5-chloro-2-N-methyl-4-N-(1-phenylpropan-2-yl)pyrimidine-2,4-diamine
CID 80831177

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyridazin-7-amine?
The IUPAC name of 4-chloro-3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyridazin-7-amine (CID 10740445) is 4-chloro-3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyridazin-7-amine.
What is the SMILES notation for 4-chloro-3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyridazin-7-amine?
The canonical SMILES for 4-chloro-3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyridazin-7-amine is CC(Cc1ccccc1)Nc1nnc(Cl)c2c1nnn2Cc1ccccc1Cl.
What is the InChIKey of 4-chloro-3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyridazin-7-amine?
The InChIKey is LBKUCALTCCQGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N6/c1-13(11-14-7-3-2-4-8-14)23-20-17-18(19(22)25-26-20)28(27-24-17)12-15-9-5-6-10-16(15)21/h2-10,13H,11-12H2,1H3,(H,23,26).
What are the key properties of 4-chloro-3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyridazin-7-amine?
4-chloro-3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyridazin-7-amine has a molecular weight of 413.31 g/mol, XLogP of 4.62, 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-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyridazin-7-amine is sourced from PubChem (CID 10740445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).