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

C15H17N5O6S — CID 110340858

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(OC)c(OC)cc1/C=N/NC(=O)CSc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C15H17N5O6S/c1-24-9-5-11(26-3)10(25-2)4-8(9)6-16-18-12(21)7-27-14-13(22)17-15(23)20-19-14/h4-6H,7H2,1-3H3,(H,18,21)(H2,17,20,22,23)/b16-6+
InChIKeyRBPITUBUTMIAJB-OMCISZLKSA-N
MW395.40 g/mol
LogP-0.27
Rot. Bonds8

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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 110340858) has the molecular formula C15H17N5O6S and a molecular weight of 395.40 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
PubChem CID110340858
Molecular FormulaC15H17N5O6S
Molecular Weight395.40 g/mol
Exact Mass395.09
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(OC)c(OC)cc1/C=N/NC(=O)CSc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C15H17N5O6S/c1-24-9-5-11(26-3)10(25-2)4-8(9)6-16-18-12(21)7-27-14-13(22)17-15(23)20-19-14/h4-6H,7H2,1-3H3,(H,18,21)(H2,17,20,22,23)/b16-6+
InChIKeyRBPITUBUTMIAJB-OMCISZLKSA-N
XLogP-0.27
TPSA147.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135412058
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
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 110337603
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide
CID 110338129
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 110338201
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 110511620
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 6891955
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6187752
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 110338639
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide
CID 136904646
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 136787329

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide (CID 110340858) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide is COc1cc(OC)c(OC)cc1/C=N/NC(=O)CSc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is RBPITUBUTMIAJB-OMCISZLKSA-N. The full InChI is InChI=1S/C15H17N5O6S/c1-24-9-5-11(26-3)10(25-2)4-8(9)6-16-18-12(21)7-27-14-13(22)17-15(23)20-19-14/h4-6H,7H2,1-3H3,(H,18,21)(H2,17,20,22,23)/b16-6+.
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 395.40 g/mol, XLogP of -0.27, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 110340858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).