5-methyl-2-phenyl-4-[(E)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]-1H-pyrazol-3-one

C20H16N8O — CID 135998652

IUPAC5-methyl-2-phenyl-4-[(E)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/Nc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C20H16N8O/c1-12-15(19(29)28(27-12)13-7-3-2-4-8-13)11-21-25-20-23-18-17(24-26-20)14-9-5-6-10-16(14)22-18/h2-11,27H,1H3,(H2,22,23,25,26)/b21-11+
InChIKeyVDQWCCVIEKTZTG-SRZZPIQSSA-N
MW384.40 g/mol
LogP2.74
Rot. Bonds4

About 5-methyl-2-phenyl-4-[(E)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]-1H-pyrazol-3-one

5-methyl-2-phenyl-4-[(E)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]-1H-pyrazol-3-one (PubChem CID 135998652) has the molecular formula C20H16N8O and a molecular weight of 384.40 g/mol. Its IUPAC name is 5-methyl-2-phenyl-4-[(E)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-phenyl-4-[(E)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]-1H-pyrazol-3-one
PubChem CID135998652
Molecular FormulaC20H16N8O
Molecular Weight384.40 g/mol
Exact Mass384.14
IUPAC Name5-methyl-2-phenyl-4-[(E)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/Nc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C20H16N8O/c1-12-15(19(29)28(27-12)13-7-3-2-4-8-13)11-21-25-20-23-18-17(24-26-20)14-9-5-6-10-16(14)22-18/h2-11,27H,1H3,(H2,22,23,25,26)/b21-11+
InChIKeyVDQWCCVIEKTZTG-SRZZPIQSSA-N
XLogP2.74
TPSA116.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-4-[(E)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-phenyl-4-[(E)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]-1H-pyrazol-3-one (CID 135998652) is 5-methyl-2-phenyl-4-[(E)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-phenyl-4-[(E)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-phenyl-4-[(E)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/Nc1nnc2c(n1)[nH]c1ccccc12.
What is the InChIKey of 5-methyl-2-phenyl-4-[(E)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]-1H-pyrazol-3-one?
The InChIKey is VDQWCCVIEKTZTG-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H16N8O/c1-12-15(19(29)28(27-12)13-7-3-2-4-8-13)11-21-25-20-23-18-17(24-26-20)14-9-5-6-10-16(14)22-18/h2-11,27H,1H3,(H2,22,23,25,26)/b21-11+.
What are the key properties of 5-methyl-2-phenyl-4-[(E)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]-1H-pyrazol-3-one?
5-methyl-2-phenyl-4-[(E)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]-1H-pyrazol-3-one has a molecular weight of 384.40 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-4-[(E)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 135998652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).