4-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

C11H8BrN5O3S — CID 9359190

IUPAC4-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(/N=C\c2ccc(Br)c([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C11H8BrN5O3S/c1-6-10(18)16(11(21)15-14-6)13-5-7-2-3-8(12)9(4-7)17(19)20/h2-5H,1H3,(H,15,21)/b13-5-
InChIKeyOJJFWBCNJWBVHK-ACAGNQJTSA-N
MW370.19 g/mol
LogP2.16
Rot. Bonds3

About 4-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 9359190) has the molecular formula C11H8BrN5O3S and a molecular weight of 370.19 g/mol. Its IUPAC name is 4-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID9359190
Molecular FormulaC11H8BrN5O3S
Molecular Weight370.19 g/mol
Exact Mass368.95
IUPAC Name4-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(/N=C\c2ccc(Br)c([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C11H8BrN5O3S/c1-6-10(18)16(11(21)15-14-6)13-5-7-2-3-8(12)9(4-7)17(19)20/h2-5H,1H3,(H,15,21)/b13-5-
InChIKeyOJJFWBCNJWBVHK-ACAGNQJTSA-N
XLogP2.16
TPSA106.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.19
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135412149
6-methyl-4-[(Z)-[4-(N-methylanilino)-3-nitrophenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 9257317
4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135653845
3-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031663
4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 5395869
4-[(3-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 719026
6-methyl-4-[(Z)-(4-phenylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6153699
4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507749
3-tert-butyl-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135733376
4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507730
4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519790
4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 136873954

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 9359190) is 4-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is Cc1n[nH]c(=S)n(/N=C\c2ccc(Br)c([N+](=O)[O-])c2)c1=O.
What is the InChIKey of 4-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is OJJFWBCNJWBVHK-ACAGNQJTSA-N. The full InChI is InChI=1S/C11H8BrN5O3S/c1-6-10(18)16(11(21)15-14-6)13-5-7-2-3-8(12)9(4-7)17(19)20/h2-5H,1H3,(H,15,21)/b13-5-.
What are the key properties of 4-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 370.19 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 9359190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).