5-methyl-2-phenyl-4-(3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-1H-pyrazol-3-one

C23H20N6O2S — CID 2896205

IUPAC5-methyl-2-phenyl-4-(3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-1H-pyrazol-3-one
SMILESC=CCSc1nnc2c(n1)OC(c1c(C)[nH]n(-c3ccccc3)c1=O)Nc1ccccc1-2
InChIInChI=1S/C23H20N6O2S/c1-3-13-32-23-25-21-19(26-27-23)16-11-7-8-12-17(16)24-20(31-21)18-14(2)28-29(22(18)30)15-9-5-4-6-10-15/h3-12,20,24,28H,1,13H2,2H3
InChIKeyAWRHCOIFMVOJSH-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.11
Rot. Bonds5

About 5-methyl-2-phenyl-4-(3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-1H-pyrazol-3-one

5-methyl-2-phenyl-4-(3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-1H-pyrazol-3-one (PubChem CID 2896205) has the molecular formula C23H20N6O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is 5-methyl-2-phenyl-4-(3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-phenyl-4-(3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-1H-pyrazol-3-one
PubChem CID2896205
Molecular FormulaC23H20N6O2S
Molecular Weight444.52 g/mol
Exact Mass444.14
IUPAC Name5-methyl-2-phenyl-4-(3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-1H-pyrazol-3-one
SMILESC=CCSc1nnc2c(n1)OC(c1c(C)[nH]n(-c3ccccc3)c1=O)Nc1ccccc1-2
InChIInChI=1S/C23H20N6O2S/c1-3-13-32-23-25-21-19(26-27-23)16-11-7-8-12-17(16)24-20(31-21)18-14(2)28-29(22(18)30)15-9-5-4-6-10-15/h3-12,20,24,28H,1,13H2,2H3
InChIKeyAWRHCOIFMVOJSH-UHFFFAOYSA-N
XLogP4.11
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-4-(3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-phenyl-4-(3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-1H-pyrazol-3-one (CID 2896205) is 5-methyl-2-phenyl-4-(3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-phenyl-4-(3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-phenyl-4-(3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-1H-pyrazol-3-one is C=CCSc1nnc2c(n1)OC(c1c(C)[nH]n(-c3ccccc3)c1=O)Nc1ccccc1-2.
What is the InChIKey of 5-methyl-2-phenyl-4-(3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-1H-pyrazol-3-one?
The InChIKey is AWRHCOIFMVOJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2S/c1-3-13-32-23-25-21-19(26-27-23)16-11-7-8-12-17(16)24-20(31-21)18-14(2)28-29(22(18)30)15-9-5-4-6-10-15/h3-12,20,24,28H,1,13H2,2H3.
What are the key properties of 5-methyl-2-phenyl-4-(3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-1H-pyrazol-3-one?
5-methyl-2-phenyl-4-(3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-1H-pyrazol-3-one has a molecular weight of 444.52 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-4-(3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 2896205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).