N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide

C13H12BrN5O4S — CID 110337603

IUPACN-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
SMILESCOc1ccc(/C=N/NC(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1Br
InChIInChI=1S/C13H12BrN5O4S/c1-23-9-3-2-7(4-8(9)14)5-15-17-10(20)6-24-12-11(21)16-13(22)19-18-12/h2-5H,6H2,1H3,(H,17,20)(H2,16,19,21,22)/b15-5+
InChIKeyIVXARNWLTSNDGP-PJQLUOCWSA-N
MW414.24 g/mol
LogP0.47
Rot. Bonds6

About N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide

N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide (PubChem CID 110337603) has the molecular formula C13H12BrN5O4S and a molecular weight of 414.24 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
PubChem CID110337603
Molecular FormulaC13H12BrN5O4S
Molecular Weight414.24 g/mol
Exact Mass412.98
IUPAC NameN-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
SMILESCOc1ccc(/C=N/NC(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1Br
InChIInChI=1S/C13H12BrN5O4S/c1-23-9-3-2-7(4-8(9)14)5-15-17-10(20)6-24-12-11(21)16-13(22)19-18-12/h2-5H,6H2,1H3,(H,17,20)(H2,16,19,21,22)/b15-5+
InChIKeyIVXARNWLTSNDGP-PJQLUOCWSA-N
XLogP0.47
TPSA129.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.24
LogP ≤ 50.47
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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Related Compounds

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136911152
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 6864520
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135412058
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide
CID 110338129
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 110510866
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 110340858
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 110511536
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 3696741
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 136787329
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 110338201
N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 110339696
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]acetamide
CID 6887297

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide (CID 110337603) is N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide is COc1ccc(/C=N/NC(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1Br.
What is the InChIKey of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide?
The InChIKey is IVXARNWLTSNDGP-PJQLUOCWSA-N. The full InChI is InChI=1S/C13H12BrN5O4S/c1-23-9-3-2-7(4-8(9)14)5-15-17-10(20)6-24-12-11(21)16-13(22)19-18-12/h2-5H,6H2,1H3,(H,17,20)(H2,16,19,21,22)/b15-5+.
What are the key properties of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide?
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide has a molecular weight of 414.24 g/mol, XLogP of 0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 110337603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).