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

C19H16Cl2N6 — CID 101040818

IUPAC4-chloro-3-[(2-chlorophenyl)methyl]-N-[(1S)-1-phenylethyl]triazolo[4,5-d]pyridazin-7-amine
SMILESC[C@H](Nc1nnc(Cl)c2c1nnn2Cc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C19H16Cl2N6/c1-12(13-7-3-2-4-8-13)22-19-16-17(18(21)24-25-19)27(26-23-16)11-14-9-5-6-10-15(14)20/h2-10,12H,11H2,1H3,(H,22,25)/t12-/m0/s1
InChIKeyBJHUJBFFHXKZLE-LBPRGKRZSA-N
MW399.29 g/mol
LogP4.75
Rot. Bonds5

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

4-chloro-3-[(2-chlorophenyl)methyl]-N-[(1S)-1-phenylethyl]triazolo[4,5-d]pyridazin-7-amine (PubChem CID 101040818) has the molecular formula C19H16Cl2N6 and a molecular weight of 399.29 g/mol. Its IUPAC name is 4-chloro-3-[(2-chlorophenyl)methyl]-N-[(1S)-1-phenylethyl]triazolo[4,5-d]pyridazin-7-amine.

Molecular Properties

Compound Name4-chloro-3-[(2-chlorophenyl)methyl]-N-[(1S)-1-phenylethyl]triazolo[4,5-d]pyridazin-7-amine
PubChem CID101040818
Molecular FormulaC19H16Cl2N6
Molecular Weight399.29 g/mol
Exact Mass398.08
IUPAC Name4-chloro-3-[(2-chlorophenyl)methyl]-N-[(1S)-1-phenylethyl]triazolo[4,5-d]pyridazin-7-amine
SMILESC[C@H](Nc1nnc(Cl)c2c1nnn2Cc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C19H16Cl2N6/c1-12(13-7-3-2-4-8-13)22-19-16-17(18(21)24-25-19)27(26-23-16)11-14-9-5-6-10-15(14)20/h2-10,12H,11H2,1H3,(H,22,25)/t12-/m0/s1
InChIKeyBJHUJBFFHXKZLE-LBPRGKRZSA-N
XLogP4.75
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-3-[(2-fluorophenyl)methyl]-N-(1-phenylethyl)triazolo[4,5-d]pyridazin-7-amine
CID 10691342
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-[(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
3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyrimidin-7-amine
CID 10571730
N-[(2-chlorophenyl)methyl]-1-phenylethanamine
CID 2757411
1-[(2-chlorophenyl)methyl]-N-(1-phenylethyl)-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101234
4-chloro-N-[1-(4-chlorophenyl)ethyl]phthalazin-1-amine
CID 62142134
4-N-[(2-chlorophenyl)methyl]-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112890674
1-[(2-chlorophenyl)methyl]-5-ethyltriazol-4-amine
CID 79542823
[3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]hydrazine
CID 11780774
3-(2-chlorophenyl)-N-[(1R)-1-phenylethyl]propan-1-amine
CID 95168121

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-chlorophenyl)methyl]-N-[(1S)-1-phenylethyl]triazolo[4,5-d]pyridazin-7-amine?
The IUPAC name of 4-chloro-3-[(2-chlorophenyl)methyl]-N-[(1S)-1-phenylethyl]triazolo[4,5-d]pyridazin-7-amine (CID 101040818) is 4-chloro-3-[(2-chlorophenyl)methyl]-N-[(1S)-1-phenylethyl]triazolo[4,5-d]pyridazin-7-amine.
What is the SMILES notation for 4-chloro-3-[(2-chlorophenyl)methyl]-N-[(1S)-1-phenylethyl]triazolo[4,5-d]pyridazin-7-amine?
The canonical SMILES for 4-chloro-3-[(2-chlorophenyl)methyl]-N-[(1S)-1-phenylethyl]triazolo[4,5-d]pyridazin-7-amine is C[C@H](Nc1nnc(Cl)c2c1nnn2Cc1ccccc1Cl)c1ccccc1.
What is the InChIKey of 4-chloro-3-[(2-chlorophenyl)methyl]-N-[(1S)-1-phenylethyl]triazolo[4,5-d]pyridazin-7-amine?
The InChIKey is BJHUJBFFHXKZLE-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16Cl2N6/c1-12(13-7-3-2-4-8-13)22-19-16-17(18(21)24-25-19)27(26-23-16)11-14-9-5-6-10-15(14)20/h2-10,12H,11H2,1H3,(H,22,25)/t12-/m0/s1.
What are the key properties of 4-chloro-3-[(2-chlorophenyl)methyl]-N-[(1S)-1-phenylethyl]triazolo[4,5-d]pyridazin-7-amine?
4-chloro-3-[(2-chlorophenyl)methyl]-N-[(1S)-1-phenylethyl]triazolo[4,5-d]pyridazin-7-amine has a molecular weight of 399.29 g/mol, XLogP of 4.75, 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-chlorophenyl)methyl]-N-[(1S)-1-phenylethyl]triazolo[4,5-d]pyridazin-7-amine is sourced from PubChem (CID 101040818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).