N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1H-1,2,4-triazole-3-carboxamide

C11H10N6O5 — CID 135678640

IUPACN-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1H-1,2,4-triazole-3-carboxamide
SMILESCOc1ccc(O)c(/C=N/NC(=O)c2n[nH]c([N+](=O)[O-])n2)c1
InChIInChI=1S/C11H10N6O5/c1-22-7-2-3-8(18)6(4-7)5-12-15-10(19)9-13-11(16-14-9)17(20)21/h2-5,18H,1H3,(H,15,19)(H,13,14,16)/b12-5+
InChIKeyFEIKQZDNHSIHMX-LFYBBSHMSA-N
MW306.24 g/mol
LogP0.19
Rot. Bonds5

About N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1H-1,2,4-triazole-3-carboxamide

N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1H-1,2,4-triazole-3-carboxamide (PubChem CID 135678640) has the molecular formula C11H10N6O5 and a molecular weight of 306.24 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1H-1,2,4-triazole-3-carboxamide
PubChem CID135678640
Molecular FormulaC11H10N6O5
Molecular Weight306.24 g/mol
Exact Mass306.07
IUPAC NameN-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1H-1,2,4-triazole-3-carboxamide
SMILESCOc1ccc(O)c(/C=N/NC(=O)c2n[nH]c([N+](=O)[O-])n2)c1
InChIInChI=1S/C11H10N6O5/c1-22-7-2-3-8(18)6(4-7)5-12-15-10(19)9-13-11(16-14-9)17(20)21/h2-5,18H,1H3,(H,15,19)(H,13,14,16)/b12-5+
InChIKeyFEIKQZDNHSIHMX-LFYBBSHMSA-N
XLogP0.19
TPSA155.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1H-1,2,4-triazole-3-carboxamide (CID 135678640) is N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1H-1,2,4-triazole-3-carboxamide is COc1ccc(O)c(/C=N/NC(=O)c2n[nH]c([N+](=O)[O-])n2)c1.
What is the InChIKey of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is FEIKQZDNHSIHMX-LFYBBSHMSA-N. The full InChI is InChI=1S/C11H10N6O5/c1-22-7-2-3-8(18)6(4-7)5-12-15-10(19)9-13-11(16-14-9)17(20)21/h2-5,18H,1H3,(H,15,19)(H,13,14,16)/b12-5+.
What are the key properties of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1H-1,2,4-triazole-3-carboxamide?
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 306.24 g/mol, XLogP of 0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 135678640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).