1,5-dimethyl-4-[[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one

C22H20N8O — CID 6823675

IUPAC1,5-dimethyl-4-[[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one
SMILESCc1cccc2c1[nH]c1nc(NN=Cc3c(C)n(C)n(-c4ccccc4)c3=O)nnc12
InChIInChI=1S/C22H20N8O/c1-13-8-7-11-16-18(13)24-20-19(16)26-28-22(25-20)27-23-12-17-14(2)29(3)30(21(17)31)15-9-5-4-6-10-15/h4-12H,1-3H3,(H2,24,25,27,28)
InChIKeyXIKFLQKRQKSTOJ-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.06
Rot. Bonds4

About 1,5-dimethyl-4-[[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one

1,5-dimethyl-4-[[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one (PubChem CID 6823675) has the molecular formula C22H20N8O and a molecular weight of 412.46 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one
PubChem CID6823675
Molecular FormulaC22H20N8O
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name1,5-dimethyl-4-[[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one
SMILESCc1cccc2c1[nH]c1nc(NN=Cc3c(C)n(C)n(-c4ccccc4)c3=O)nnc12
InChIInChI=1S/C22H20N8O/c1-13-8-7-11-16-18(13)24-20-19(16)26-28-22(25-20)27-23-12-17-14(2)29(3)30(21(17)31)15-9-5-4-6-10-15/h4-12H,1-3H3,(H2,24,25,27,28)
InChIKeyXIKFLQKRQKSTOJ-UHFFFAOYSA-N
XLogP3.06
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

N-[(Z)-benzylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6414497
4-[(Z)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135446615
6-methyl-N-[(6-methyl-2-pyridinyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6842153
N-[(Z)-1H-indol-3-ylmethylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 135470795
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 22304514
5-methyl-2-phenyl-4-[(E)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]-1H-pyrazol-3-one
CID 135998652
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6804497
N-[(Z)-(3-methoxyphenyl)methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6416330
6-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6412333
4-[(E)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-nitrophenol
CID 135404069
2-methoxy-6-[(Z)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 136732755
2-[(Z)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 135514381

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one (CID 6823675) is 1,5-dimethyl-4-[[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one is Cc1cccc2c1[nH]c1nc(NN=Cc3c(C)n(C)n(-c4ccccc4)c3=O)nnc12.
What is the InChIKey of 1,5-dimethyl-4-[[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one?
The InChIKey is XIKFLQKRQKSTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O/c1-13-8-7-11-16-18(13)24-20-19(16)26-28-22(25-20)27-23-12-17-14(2)29(3)30(21(17)31)15-9-5-4-6-10-15/h4-12H,1-3H3,(H2,24,25,27,28).
What are the key properties of 1,5-dimethyl-4-[[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one has a molecular weight of 412.46 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 6823675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).