N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C11H10N6O5 — CID 135433181

IUPACN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C11H10N6O5/c18-8-2-1-7(9(19)3-8)4-13-14-10(20)5-16-6-12-11(15-16)17(21)22/h1-4,6,18-19H,5H2,(H,14,20)/b13-4+
InChIKeyHAHSNZUURYLDDR-YIXHJXPBSA-N
MW306.24 g/mol
LogP-0.25
Rot. Bonds5

About N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 135433181) has the molecular formula C11H10N6O5 and a molecular weight of 306.24 g/mol. Its IUPAC name is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID135433181
Molecular FormulaC11H10N6O5
Molecular Weight306.24 g/mol
Exact Mass306.07
IUPAC NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C11H10N6O5/c18-8-2-1-7(9(19)3-8)4-13-14-10(20)5-16-6-12-11(15-16)17(21)22/h1-4,6,18-19H,5H2,(H,14,20)/b13-4+
InChIKeyHAHSNZUURYLDDR-YIXHJXPBSA-N
XLogP-0.25
TPSA155.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

N'-[(E)-(2-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-1-yl)acetohydrazide
CID 135576419
N'-[(1E)-(5-chloro-2-hydroxyphenyl)methylene]-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetohydrazide
CID 135439766
N'-(2-hydroxybenzylidene)-2-{3-nitro-1H-1,2,4-triazol-1-yl}acetohydrazide
CID 135510986
N'-[(E)-(2-Methoxyphenyl)methylidene]-2-(3-nitro-1H-1,2,4-triazol-1-YL)acetohydrazide
CID 9643469
N'-[(E)-(2,4-dihydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-1-yl)acetohydrazide
CID 135576420
2,4-dihydroxybenzaldehyde (4-amino-4H-1,2,4-triazol-3-yl)hydrazone
CID 135421671
[1,2,4]Triazol-1-yl-acetic acid (4-hydroxybenzylidene)hydrazide
CID 135576421
N-[(2,4-dihydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 3903212
N-[(2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 4028550
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 4267982
N'-(2,4-dihydroxybenzylidene)-2-{3-nitro-1H-1,2,4-triazol-1-yl}-N-methylacetohydrazide
CID 136508928
N-[(2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749054

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 135433181) is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1ccc(O)cc1O.
What is the InChIKey of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is HAHSNZUURYLDDR-YIXHJXPBSA-N. The full InChI is InChI=1S/C11H10N6O5/c18-8-2-1-7(9(19)3-8)4-13-14-10(20)5-16-6-12-11(15-16)17(21)22/h1-4,6,18-19H,5H2,(H,14,20)/b13-4+.
What are the key properties of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 306.24 g/mol, XLogP of -0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 135433181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).