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

C12H11BrN4O3S — CID 110508055

IUPAC4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1ccc(/C=N\n2c(=O)cn[nH]c2=S)c(Br)c1OC
InChIInChI=1S/C12H11BrN4O3S/c1-19-8-4-3-7(10(13)11(8)20-2)5-15-17-9(18)6-14-16-12(17)21/h3-6H,1-2H3,(H,16,21)/b15-5-
InChIKeySLDMLCGQTVVAJX-WCSRMQSCSA-N
MW371.22 g/mol
LogP1.96
Rot. Bonds4

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

4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 110508055) has the molecular formula C12H11BrN4O3S and a molecular weight of 371.22 g/mol. Its IUPAC name is 4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID110508055
Molecular FormulaC12H11BrN4O3S
Molecular Weight371.22 g/mol
Exact Mass369.97
IUPAC Name4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1ccc(/C=N\n2c(=O)cn[nH]c2=S)c(Br)c1OC
InChIInChI=1S/C12H11BrN4O3S/c1-19-8-4-3-7(10(13)11(8)20-2)5-15-17-9(18)6-14-16-12(17)21/h3-6H,1-2H3,(H,16,21)/b15-5-
InChIKeySLDMLCGQTVVAJX-WCSRMQSCSA-N
XLogP1.96
TPSA81.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519387
4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 136926248
4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 112537903
4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 110520585
4-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110341510
4-[(E)-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110339245
4-[(E)-(4-bromophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110337075
4-[(Z)-(2-heptoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110508042
4-[(E)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110339404
4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110337285
4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110341532
4-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 112537895

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 110508055) is 4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is COc1ccc(/C=N\n2c(=O)cn[nH]c2=S)c(Br)c1OC.
What is the InChIKey of 4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is SLDMLCGQTVVAJX-WCSRMQSCSA-N. The full InChI is InChI=1S/C12H11BrN4O3S/c1-19-8-4-3-7(10(13)11(8)20-2)5-15-17-9(18)6-14-16-12(17)21/h3-6H,1-2H3,(H,16,21)/b15-5-.
What are the key properties of 4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 371.22 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 110508055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).