1-benzyl-4-[[(1S)-1-phenylethyl]amino]-6H-triazolo[4,5-d]pyridazin-7-one

C19H18N6O — CID 10382985

IUPAC1-benzyl-4-[[(1S)-1-phenylethyl]amino]-6H-triazolo[4,5-d]pyridazin-7-one
SMILESC[C@H](Nc1n[nH]c(=O)c2c1nnn2Cc1ccccc1)c1ccccc1
InChIInChI=1S/C19H18N6O/c1-13(15-10-6-3-7-11-15)20-18-16-17(19(26)23-22-18)25(24-21-16)12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,20,22)(H,23,26)/t13-/m0/s1
InChIKeyVOJOIAOGBPBRML-ZDUSSCGKSA-N
MW346.39 g/mol
LogP2.74
Rot. Bonds5

About 1-benzyl-4-[[(1S)-1-phenylethyl]amino]-6H-triazolo[4,5-d]pyridazin-7-one

1-benzyl-4-[[(1S)-1-phenylethyl]amino]-6H-triazolo[4,5-d]pyridazin-7-one (PubChem CID 10382985) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-benzyl-4-[[(1S)-1-phenylethyl]amino]-6H-triazolo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name1-benzyl-4-[[(1S)-1-phenylethyl]amino]-6H-triazolo[4,5-d]pyridazin-7-one
PubChem CID10382985
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name1-benzyl-4-[[(1S)-1-phenylethyl]amino]-6H-triazolo[4,5-d]pyridazin-7-one
SMILESC[C@H](Nc1n[nH]c(=O)c2c1nnn2Cc1ccccc1)c1ccccc1
InChIInChI=1S/C19H18N6O/c1-13(15-10-6-3-7-11-15)20-18-16-17(19(26)23-22-18)25(24-21-16)12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,20,22)(H,23,26)/t13-/m0/s1
InChIKeyVOJOIAOGBPBRML-ZDUSSCGKSA-N
XLogP2.74
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-phenylethyl)-4-(1-phenylethylamino)-6H-triazolo[4,5-d]pyridazin-7-one
CID 10618512
1-[(2-fluorophenyl)methyl]-4-[[(2R)-1-phenylpropan-2-yl]amino]-6H-triazolo[4,5-d]pyridazin-7-one
CID 101040810
4-[[(2R)-1-phenylpropan-2-yl]amino]-1-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyridazin-7-one
CID 101040808
1-benzyl-4-(diethylamino)-6H-triazolo[4,5-d]pyridazin-7-one
CID 10402423
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-(1-phenylethyl)triazolo[4,5-d]pyridazin-7-amine
CID 10691342
1-(1-phenylethyl)-4-(2-phenylhydrazinyl)-6H-triazolo[4,5-d]pyridazin-7-one
CID 10617639
1-[(2-fluorophenyl)methyl]-4-methyl-6H-triazolo[4,5-d]pyridazin-7-one
CID 23610254
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
6-benzyl-3-[[(1S)-1-phenylethyl]amino]-4H-1,2,4-triazin-5-one
CID 135774769
1-benzyl-5-ethyltriazolo[4,5-c]quinolin-4-one
CID 132516535

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[[(1S)-1-phenylethyl]amino]-6H-triazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 1-benzyl-4-[[(1S)-1-phenylethyl]amino]-6H-triazolo[4,5-d]pyridazin-7-one (CID 10382985) is 1-benzyl-4-[[(1S)-1-phenylethyl]amino]-6H-triazolo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 1-benzyl-4-[[(1S)-1-phenylethyl]amino]-6H-triazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 1-benzyl-4-[[(1S)-1-phenylethyl]amino]-6H-triazolo[4,5-d]pyridazin-7-one is C[C@H](Nc1n[nH]c(=O)c2c1nnn2Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzyl-4-[[(1S)-1-phenylethyl]amino]-6H-triazolo[4,5-d]pyridazin-7-one?
The InChIKey is VOJOIAOGBPBRML-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18N6O/c1-13(15-10-6-3-7-11-15)20-18-16-17(19(26)23-22-18)25(24-21-16)12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,20,22)(H,23,26)/t13-/m0/s1.
What are the key properties of 1-benzyl-4-[[(1S)-1-phenylethyl]amino]-6H-triazolo[4,5-d]pyridazin-7-one?
1-benzyl-4-[[(1S)-1-phenylethyl]amino]-6H-triazolo[4,5-d]pyridazin-7-one has a molecular weight of 346.39 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[[(1S)-1-phenylethyl]amino]-6H-triazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 10382985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).