4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one

C16H13BrN4O2S — CID 136786791

IUPAC4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(C)c(=O)n1/N=C\c1c(O)ccc2cc(Br)ccc12
InChIInChI=1S/C16H13BrN4O2S/c1-9-15(23)21(16(24-2)20-19-9)18-8-13-12-5-4-11(17)7-10(12)3-6-14(13)22/h3-8,22H,1-2H3/b18-8-
InChIKeyPTLGVBBIVLMNFV-LSCVHKIXSA-N
MW405.28 g/mol
LogP3.17
Rot. Bonds3

About 4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one

4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one (PubChem CID 136786791) has the molecular formula C16H13BrN4O2S and a molecular weight of 405.28 g/mol. Its IUPAC name is 4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
PubChem CID136786791
Molecular FormulaC16H13BrN4O2S
Molecular Weight405.28 g/mol
Exact Mass403.99
IUPAC Name4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(C)c(=O)n1/N=C\c1c(O)ccc2cc(Br)ccc12
InChIInChI=1S/C16H13BrN4O2S/c1-9-15(23)21(16(24-2)20-19-9)18-8-13-12-5-4-11(17)7-10(12)3-6-14(13)22/h3-8,22H,1-2H3/b18-8-
InChIKeyPTLGVBBIVLMNFV-LSCVHKIXSA-N
XLogP3.17
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 136786789
3-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-2-methylquinazolin-4-one
CID 136736825
3-[(E)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one
CID 135821827
4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 136786793
4-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 135913121
3-[(E)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-2-propylquinazolin-4-one
CID 135650599
6-bromo-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol
CID 1278069
6-methyl-3-methylsulfanyl-4-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,2,4-triazin-5-one
CID 23881510
4-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 110507878
4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 136873909
4-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 71950266
6-methyl-3-methylsulfanyl-4-[(Z)-(4-propoxyphenyl)methylideneamino]-1,2,4-triazin-5-one
CID 110507822

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one (CID 136786791) is 4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one is CSc1nnc(C)c(=O)n1/N=C\c1c(O)ccc2cc(Br)ccc12.
What is the InChIKey of 4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The InChIKey is PTLGVBBIVLMNFV-LSCVHKIXSA-N. The full InChI is InChI=1S/C16H13BrN4O2S/c1-9-15(23)21(16(24-2)20-19-9)18-8-13-12-5-4-11(17)7-10(12)3-6-14(13)22/h3-8,22H,1-2H3/b18-8-.
What are the key properties of 4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one has a molecular weight of 405.28 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 136786791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).