2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(2-iodophenyl)methylideneamino]propanamide

C13H13IN6O3 — CID 2789027

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(2-iodophenyl)methylideneamino]propanamide
SMILESCC(Nc1n[nH]c(=O)[nH]c1=O)C(=O)NN=Cc1ccccc1I
InChIInChI=1S/C13H13IN6O3/c1-7(16-10-12(22)17-13(23)20-18-10)11(21)19-15-6-8-4-2-3-5-9(8)14/h2-7H,1H3,(H,16,18)(H,19,21)(H2,17,20,22,23)
InChIKeyICOJBCDSJQHDIV-UHFFFAOYSA-N
MW428.19 g/mol
LogP0.01
Rot. Bonds5

About 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(2-iodophenyl)methylideneamino]propanamide

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(2-iodophenyl)methylideneamino]propanamide (PubChem CID 2789027) has the molecular formula C13H13IN6O3 and a molecular weight of 428.19 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(2-iodophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(2-iodophenyl)methylideneamino]propanamide
PubChem CID2789027
Molecular FormulaC13H13IN6O3
Molecular Weight428.19 g/mol
Exact Mass428.01
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(2-iodophenyl)methylideneamino]propanamide
SMILESCC(Nc1n[nH]c(=O)[nH]c1=O)C(=O)NN=Cc1ccccc1I
InChIInChI=1S/C13H13IN6O3/c1-7(16-10-12(22)17-13(23)20-18-10)11(21)19-15-6-8-4-2-3-5-9(8)14/h2-7H,1H3,(H,16,18)(H,19,21)(H2,17,20,22,23)
InChIKeyICOJBCDSJQHDIV-UHFFFAOYSA-N
XLogP0.01
TPSA132.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.19
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135851693
(2S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 5392914
(2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide
CID 135750550
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 136787367
N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 5497620
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 5392925
2-(4-bromoanilino)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135782013
(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 136705939
2-(4-chloroanilino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135821532
N'-[(E)-(2-iodophenyl)methylideneamino]oxamide
CID 6910277
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]propanamide
CID 110511000
(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135811904

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(2-iodophenyl)methylideneamino]propanamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(2-iodophenyl)methylideneamino]propanamide (CID 2789027) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(2-iodophenyl)methylideneamino]propanamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(2-iodophenyl)methylideneamino]propanamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(2-iodophenyl)methylideneamino]propanamide is CC(Nc1n[nH]c(=O)[nH]c1=O)C(=O)NN=Cc1ccccc1I.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(2-iodophenyl)methylideneamino]propanamide?
The InChIKey is ICOJBCDSJQHDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN6O3/c1-7(16-10-12(22)17-13(23)20-18-10)11(21)19-15-6-8-4-2-3-5-9(8)14/h2-7H,1H3,(H,16,18)(H,19,21)(H2,17,20,22,23).
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(2-iodophenyl)methylideneamino]propanamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(2-iodophenyl)methylideneamino]propanamide has a molecular weight of 428.19 g/mol, XLogP of 0.01, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(2-iodophenyl)methylideneamino]propanamide is sourced from PubChem (CID 2789027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).