(3S)-2-benzyl-3-methyl-6-propoxy-6,7,8,9-tetrahydro-3H-pyridazino[1,2-a][1,2,4]triazine-1,4-dione

C18H25N3O3 — CID 132517430

IUPAC(3S)-2-benzyl-3-methyl-6-propoxy-6,7,8,9-tetrahydro-3H-pyridazino[1,2-a][1,2,4]triazine-1,4-dione
SMILESCCCOC1CCCN2C(=O)N(Cc3ccccc3)[C@@H](C)C(=O)N12
InChIInChI=1S/C18H25N3O3/c1-3-12-24-16-10-7-11-20-18(23)19(14(2)17(22)21(16)20)13-15-8-5-4-6-9-15/h4-6,8-9,14,16H,3,7,10-13H2,1-2H3/t14-,16?/m0/s1
InChIKeyWRGOKVKPVRLGEU-LBAUFKAWSA-N
MW331.42 g/mol
LogP2.60
Rot. Bonds5

About (3S)-2-benzyl-3-methyl-6-propoxy-6,7,8,9-tetrahydro-3H-pyridazino[1,2-a][1,2,4]triazine-1,4-dione

(3S)-2-benzyl-3-methyl-6-propoxy-6,7,8,9-tetrahydro-3H-pyridazino[1,2-a][1,2,4]triazine-1,4-dione (PubChem CID 132517430) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3S)-2-benzyl-3-methyl-6-propoxy-6,7,8,9-tetrahydro-3H-pyridazino[1,2-a][1,2,4]triazine-1,4-dione.

Molecular Properties

Compound Name(3S)-2-benzyl-3-methyl-6-propoxy-6,7,8,9-tetrahydro-3H-pyridazino[1,2-a][1,2,4]triazine-1,4-dione
PubChem CID132517430
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(3S)-2-benzyl-3-methyl-6-propoxy-6,7,8,9-tetrahydro-3H-pyridazino[1,2-a][1,2,4]triazine-1,4-dione
SMILESCCCOC1CCCN2C(=O)N(Cc3ccccc3)[C@@H](C)C(=O)N12
InChIInChI=1S/C18H25N3O3/c1-3-12-24-16-10-7-11-20-18(23)19(14(2)17(22)21(16)20)13-15-8-5-4-6-9-15/h4-6,8-9,14,16H,3,7,10-13H2,1-2H3/t14-,16?/m0/s1
InChIKeyWRGOKVKPVRLGEU-LBAUFKAWSA-N
XLogP2.60
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-3-methyl-6-propoxy-6,7,8,9-tetrahydro-3H-pyridazino[1,2-a][1,2,4]triazine-1,4-dione?
The IUPAC name of (3S)-2-benzyl-3-methyl-6-propoxy-6,7,8,9-tetrahydro-3H-pyridazino[1,2-a][1,2,4]triazine-1,4-dione (CID 132517430) is (3S)-2-benzyl-3-methyl-6-propoxy-6,7,8,9-tetrahydro-3H-pyridazino[1,2-a][1,2,4]triazine-1,4-dione.
What is the SMILES notation for (3S)-2-benzyl-3-methyl-6-propoxy-6,7,8,9-tetrahydro-3H-pyridazino[1,2-a][1,2,4]triazine-1,4-dione?
The canonical SMILES for (3S)-2-benzyl-3-methyl-6-propoxy-6,7,8,9-tetrahydro-3H-pyridazino[1,2-a][1,2,4]triazine-1,4-dione is CCCOC1CCCN2C(=O)N(Cc3ccccc3)[C@@H](C)C(=O)N12.
What is the InChIKey of (3S)-2-benzyl-3-methyl-6-propoxy-6,7,8,9-tetrahydro-3H-pyridazino[1,2-a][1,2,4]triazine-1,4-dione?
The InChIKey is WRGOKVKPVRLGEU-LBAUFKAWSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-3-12-24-16-10-7-11-20-18(23)19(14(2)17(22)21(16)20)13-15-8-5-4-6-9-15/h4-6,8-9,14,16H,3,7,10-13H2,1-2H3/t14-,16?/m0/s1.
What are the key properties of (3S)-2-benzyl-3-methyl-6-propoxy-6,7,8,9-tetrahydro-3H-pyridazino[1,2-a][1,2,4]triazine-1,4-dione?
(3S)-2-benzyl-3-methyl-6-propoxy-6,7,8,9-tetrahydro-3H-pyridazino[1,2-a][1,2,4]triazine-1,4-dione has a molecular weight of 331.42 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-3-methyl-6-propoxy-6,7,8,9-tetrahydro-3H-pyridazino[1,2-a][1,2,4]triazine-1,4-dione is sourced from PubChem (CID 132517430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).