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

C13H13N7O7 — CID 135830610

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)CNc2n[nH]c(=O)[nH]c2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C13H13N7O7/c1-27-8-3-6(2-7(10(8)22)20(25)26)4-15-17-9(21)5-14-11-12(23)16-13(24)19-18-11/h2-4,22H,5H2,1H3,(H,14,18)(H,17,21)(H2,16,19,23,24)/b15-4-
InChIKeySNRCCHZTEPDMDU-TVPGTPATSA-N
MW379.29 g/mol
LogP-1.36
Rot. Bonds7

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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 135830610) has the molecular formula C13H13N7O7 and a molecular weight of 379.29 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID135830610
Molecular FormulaC13H13N7O7
Molecular Weight379.29 g/mol
Exact Mass379.09
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)CNc2n[nH]c(=O)[nH]c2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C13H13N7O7/c1-27-8-3-6(2-7(10(8)22)20(25)26)4-15-17-9(21)5-14-11-12(23)16-13(24)19-18-11/h2-4,22H,5H2,1H3,(H,14,18)(H,17,21)(H2,16,19,23,24)/b15-4-
InChIKeySNRCCHZTEPDMDU-TVPGTPATSA-N
XLogP-1.36
TPSA204.70 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 5-1.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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)amino]-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 6864470
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 135412127
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-methoxyanilino)acetamide
CID 135725870
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 135641791
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136732637
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 110337000
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-dimethylphenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 3899289
2-(4-tert-butylphenyl)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 137079031
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 136787389
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 110337447
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]propanamide
CID 110511471

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (CID 135830610) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is COc1cc(/C=N\NC(=O)CNc2n[nH]c(=O)[nH]c2=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is SNRCCHZTEPDMDU-TVPGTPATSA-N. The full InChI is InChI=1S/C13H13N7O7/c1-27-8-3-6(2-7(10(8)22)20(25)26)4-15-17-9(21)5-14-11-12(23)16-13(24)19-18-11/h2-4,22H,5H2,1H3,(H,14,18)(H,17,21)(H2,16,19,23,24)/b15-4-.
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 379.29 g/mol, XLogP of -1.36, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135830610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).