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

C13H13N5O5S — CID 136911152

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)CSc2n[nH]c(=O)[nH]c2=O)ccc1O
InChIInChI=1S/C13H13N5O5S/c1-23-9-4-7(2-3-8(9)19)5-14-16-10(20)6-24-12-11(21)15-13(22)18-17-12/h2-5,19H,6H2,1H3,(H,16,20)(H2,15,18,21,22)/b14-5-
InChIKeyUBAFFHBVUNCVKH-RZNTYIFUSA-N
MW351.34 g/mol
LogP-0.59
Rot. Bonds6

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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 136911152) has the molecular formula C13H13N5O5S and a molecular weight of 351.34 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
PubChem CID136911152
Molecular FormulaC13H13N5O5S
Molecular Weight351.34 g/mol
Exact Mass351.06
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)CSc2n[nH]c(=O)[nH]c2=O)ccc1O
InChIInChI=1S/C13H13N5O5S/c1-23-9-4-7(2-3-8(9)19)5-14-16-10(20)6-24-12-11(21)15-13(22)18-17-12/h2-5,19H,6H2,1H3,(H,16,20)(H2,15,18,21,22)/b14-5-
InChIKeyUBAFFHBVUNCVKH-RZNTYIFUSA-N
XLogP-0.59
TPSA149.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135412058
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)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 110340858
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 136787389
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 136787329
6-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazine-3,5-dione
CID 135504468
6-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazine-3,5-dione
CID 2841509
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]acetamide
CID 136503640
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl]oxyacetamide
CID 135607054
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136732637

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 136911152) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N\NC(=O)CSc2n[nH]c(=O)[nH]c2=O)ccc1O.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is UBAFFHBVUNCVKH-RZNTYIFUSA-N. The full InChI is InChI=1S/C13H13N5O5S/c1-23-9-4-7(2-3-8(9)19)5-14-16-10(20)6-24-12-11(21)15-13(22)18-17-12/h2-5,19H,6H2,1H3,(H,16,20)(H2,15,18,21,22)/b14-5-.
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 351.34 g/mol, XLogP of -0.59, 6 rotatable bonds, 4 hydrogen bond donors, and 8 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-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136911152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).