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

C12H10BrN5O3S — CID 6865285

IUPACN-[(E)-(4-bromophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C12H10BrN5O3S/c13-8-3-1-7(2-4-8)5-14-16-9(19)6-22-11-10(20)15-12(21)18-17-11/h1-5H,6H2,(H,16,19)(H2,15,18,20,21)/b14-5+
InChIKeyXLSLXJQRELCVQP-LHHJGKSTSA-N
MW384.22 g/mol
LogP0.46
Rot. Bonds5

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

N-[(E)-(4-bromophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide (PubChem CID 6865285) has the molecular formula C12H10BrN5O3S and a molecular weight of 384.22 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(4-bromophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
PubChem CID6865285
Molecular FormulaC12H10BrN5O3S
Molecular Weight384.22 g/mol
Exact Mass382.97
IUPAC NameN-[(E)-(4-bromophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C12H10BrN5O3S/c13-8-3-1-7(2-4-8)5-14-16-9(19)6-22-11-10(20)15-12(21)18-17-11/h1-5H,6H2,(H,16,19)(H2,15,18,20,21)/b14-5+
InChIKeyXLSLXJQRELCVQP-LHHJGKSTSA-N
XLogP0.46
TPSA120.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-dihydroxy-1,2,4-triazin-6-yl)sulfanyl]-N'-[(1E,2E)-3-phenylprop-2-en-1-ylidene]acetohydrazide
CID 6864792
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 6870132
N'-benzylidene-2-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)thio]acetohydrazide
CID 5347019
2-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)thio]-N'-(3-phenyl-2-propen-1-ylidene)acetohydrazide
CID 5347057
(E)-2-((3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)thio)-N'-(4-(trifluoromethyl)benzylidene)acetohydrazide
CID 6862651
(E)-2-((3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)thio)-N'-(2-fluorobenzylidene)acetohydrazide
CID 6865288
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 1182833
2-{[(4-Bromophenyl)methyl]sulfanyl}-N'-[(E)-phenylmethylidene]acetohydrazide
CID 9552525
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(2-fluorophenyl)methylideneamino]acetamide
CID 717903
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 5397049
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 5449868
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 6891985

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide (CID 6865285) is N-[(E)-(4-bromophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(4-bromophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide is O=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(Br)cc1.
What is the InChIKey of N-[(E)-(4-bromophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide?
The InChIKey is XLSLXJQRELCVQP-LHHJGKSTSA-N. The full InChI is InChI=1S/C12H10BrN5O3S/c13-8-3-1-7(2-4-8)5-14-16-9(19)6-22-11-10(20)15-12(21)18-17-11/h1-5H,6H2,(H,16,19)(H2,15,18,20,21)/b14-5+.
What are the key properties of N-[(E)-(4-bromophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide?
N-[(E)-(4-bromophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide has a molecular weight of 384.22 g/mol, XLogP of 0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-bromophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 6865285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).