2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]propanamide

C12H12N6O3S — CID 110511018

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]propanamide
SMILESCC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccncc1
InChIInChI=1S/C12H12N6O3S/c1-7(22-11-10(20)15-12(21)18-17-11)9(19)16-14-6-8-2-4-13-5-3-8/h2-7H,1H3,(H,16,19)(H2,15,18,20,21)/b14-6+
InChIKeyRMNFOAUIZINZPI-MKMNVTDBSA-N
MW320.33 g/mol
LogP-0.52
Rot. Bonds5

About 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]propanamide

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]propanamide (PubChem CID 110511018) has the molecular formula C12H12N6O3S and a molecular weight of 320.33 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]propanamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]propanamide
PubChem CID110511018
Molecular FormulaC12H12N6O3S
Molecular Weight320.33 g/mol
Exact Mass320.07
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]propanamide
SMILESCC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccncc1
InChIInChI=1S/C12H12N6O3S/c1-7(22-11-10(20)15-12(21)18-17-11)9(19)16-14-6-8-2-4-13-5-3-8/h2-7H,1H3,(H,16,19)(H2,15,18,20,21)/b14-6+
InChIKeyRMNFOAUIZINZPI-MKMNVTDBSA-N
XLogP-0.52
TPSA132.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 5-0.52
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-[(E)-(4-ethoxyphenyl)methylideneamino]propanamide
CID 110510860
N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 136787279
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]propanamide
CID 110511000
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide
CID 110511008
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 136787268
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-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 136787273
N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 110510881
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]propanamide
CID 110511004
2-methyl-N-(pyridin-4-ylmethylideneamino)propanamide
CID 54421020
N-[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 110510924
N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 110510966

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]propanamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]propanamide (CID 110511018) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]propanamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]propanamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]propanamide is CC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccncc1.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]propanamide?
The InChIKey is RMNFOAUIZINZPI-MKMNVTDBSA-N. The full InChI is InChI=1S/C12H12N6O3S/c1-7(22-11-10(20)15-12(21)18-17-11)9(19)16-14-6-8-2-4-13-5-3-8/h2-7H,1H3,(H,16,19)(H2,15,18,20,21)/b14-6+.
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]propanamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]propanamide has a molecular weight of 320.33 g/mol, XLogP of -0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]propanamide is sourced from PubChem (CID 110511018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).