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

C20H19N5O4S — CID 110338639

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCc1ccccc1COc1ccccc1/C=N/NC(=O)CSc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C20H19N5O4S/c1-13-6-2-3-8-15(13)11-29-16-9-5-4-7-14(16)10-21-23-17(26)12-30-19-18(27)22-20(28)25-24-19/h2-10H,11-12H2,1H3,(H,23,26)(H2,22,25,27,28)/b21-10+
InChIKeyWSFMDOITCFSFQR-UFFVCSGVSA-N
MW425.47 g/mol
LogP1.59
Rot. Bonds8

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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 110338639) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID110338639
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCc1ccccc1COc1ccccc1/C=N/NC(=O)CSc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C20H19N5O4S/c1-13-6-2-3-8-15(13)11-29-16-9-5-4-7-14(16)10-21-23-17(26)12-30-19-18(27)22-20(28)25-24-19/h2-10H,11-12H2,1H3,(H,23,26)(H2,22,25,27,28)/b21-10+
InChIKeyWSFMDOITCFSFQR-UFFVCSGVSA-N
XLogP1.59
TPSA129.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 51.59
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)-(2-methylphenyl)methylideneamino]acetamide
CID 110338201
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 110340858
N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 110338553
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide
CID 136904646
2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 6863854
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135412058
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 6891955
2-hydroxy-2-methyl-N-[(Z)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]propanamide
CID 39818823
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
4-chloro-N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 110338654
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 110337603

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]acetamide (CID 110338639) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]acetamide is Cc1ccccc1COc1ccccc1/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-[(2-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is WSFMDOITCFSFQR-UFFVCSGVSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-13-6-2-3-8-15(13)11-29-16-9-5-4-7-14(16)10-21-23-17(26)12-30-19-18(27)22-20(28)25-24-19/h2-10H,11-12H2,1H3,(H,23,26)(H2,22,25,27,28)/b21-10+.
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 425.47 g/mol, XLogP of 1.59, 8 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)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 110338639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).