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

C14H15N5O4S — CID 110511008

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cccc(/C=N/NC(=O)C(C)Sc2n[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C14H15N5O4S/c1-8(24-13-12(21)16-14(22)19-18-13)11(20)17-15-7-9-4-3-5-10(6-9)23-2/h3-8H,1-2H3,(H,17,20)(H2,16,19,21,22)/b15-7+
InChIKeyZPZNDSJPLXROTL-VIZOYTHASA-N
MW349.37 g/mol
LogP0.10
Rot. Bonds6

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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide (PubChem CID 110511008) has the molecular formula C14H15N5O4S and a molecular weight of 349.37 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide
PubChem CID110511008
Molecular FormulaC14H15N5O4S
Molecular Weight349.37 g/mol
Exact Mass349.08
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cccc(/C=N/NC(=O)C(C)Sc2n[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C14H15N5O4S/c1-8(24-13-12(21)16-14(22)19-18-13)11(20)17-15-7-9-4-3-5-10(6-9)23-2/h3-8H,1-2H3,(H,17,20)(H2,16,19,21,22)/b15-7+
InChIKeyZPZNDSJPLXROTL-VIZOYTHASA-N
XLogP0.10
TPSA129.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 50.10
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

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-(3-methoxyphenyl)propanamide
CID 56687343
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]propanamide
CID 110511018
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]propanamide
CID 110510860
N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 110510881
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
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 136787268
(2S)-2-hydroxy-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide
CID 5413551
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
1,3-bis[(Z)-(3-methoxyphenyl)methylideneamino]urea
CID 5414266

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide (CID 110511008) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide is COc1cccc(/C=N/NC(=O)C(C)Sc2n[nH]c(=O)[nH]c2=O)c1.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide?
The InChIKey is ZPZNDSJPLXROTL-VIZOYTHASA-N. The full InChI is InChI=1S/C14H15N5O4S/c1-8(24-13-12(21)16-14(22)19-18-13)11(20)17-15-7-9-4-3-5-10(6-9)23-2/h3-8H,1-2H3,(H,17,20)(H2,16,19,21,22)/b15-7+.
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide has a molecular weight of 349.37 g/mol, XLogP of 0.10, 6 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)-(3-methoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 110511008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).