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

C14H15N5O6S — CID 135412058

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2n[nH]c(=O)[nH]c2=O)cc(OC)c1O
InChIInChI=1S/C14H15N5O6S/c1-24-8-3-7(4-9(25-2)11(8)21)5-15-17-10(20)6-26-13-12(22)16-14(23)19-18-13/h3-5,21H,6H2,1-2H3,(H,17,20)(H2,16,19,22,23)/b15-5+
InChIKeyTZRIWAQPVMSAHH-PJQLUOCWSA-N
MW381.37 g/mol
LogP-0.58
Rot. Bonds7

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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 135412058) has the molecular formula C14H15N5O6S and a molecular weight of 381.37 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
PubChem CID135412058
Molecular FormulaC14H15N5O6S
Molecular Weight381.37 g/mol
Exact Mass381.07
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2n[nH]c(=O)[nH]c2=O)cc(OC)c1O
InChIInChI=1S/C14H15N5O6S/c1-24-8-3-7(4-9(25-2)11(8)21)5-15-17-10(20)6-26-13-12(22)16-14(23)19-18-13/h3-5,21H,6H2,1-2H3,(H,17,20)(H2,16,19,22,23)/b15-5+
InChIKeyTZRIWAQPVMSAHH-PJQLUOCWSA-N
XLogP-0.58
TPSA158.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-[(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
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 110340858
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 110337603
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 136787329
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)amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135830610
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 110338201
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 6891955
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 110338639
N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 110339696
N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 110510881

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide (CID 135412058) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)CSc2n[nH]c(=O)[nH]c2=O)cc(OC)c1O.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is TZRIWAQPVMSAHH-PJQLUOCWSA-N. The full InChI is InChI=1S/C14H15N5O6S/c1-24-8-3-7(4-9(25-2)11(8)21)5-15-17-10(20)6-26-13-12(22)16-14(23)19-18-13/h3-5,21H,6H2,1-2H3,(H,17,20)(H2,16,19,22,23)/b15-5+.
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 381.37 g/mol, XLogP of -0.58, 7 rotatable bonds, 4 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)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135412058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).