N-(benzylideneamino)-5-nitro-1H-1,2,4-triazole-3-carboxamide

C10H8N6O3 — CID 135414804

IUPACN-(benzylideneamino)-5-nitro-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(NN=Cc1ccccc1)c1n[nH]c([N+](=O)[O-])n1
InChIInChI=1S/C10H8N6O3/c17-9(8-12-10(15-13-8)16(18)19)14-11-6-7-4-2-1-3-5-7/h1-6H,(H,14,17)(H,12,13,15)
InChIKeyOOCQWAMAFVBPQC-UHFFFAOYSA-N
MW260.21 g/mol
LogP0.48
Rot. Bonds4

About N-(benzylideneamino)-5-nitro-1H-1,2,4-triazole-3-carboxamide

N-(benzylideneamino)-5-nitro-1H-1,2,4-triazole-3-carboxamide (PubChem CID 135414804) has the molecular formula C10H8N6O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is N-(benzylideneamino)-5-nitro-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(benzylideneamino)-5-nitro-1H-1,2,4-triazole-3-carboxamide
PubChem CID135414804
Molecular FormulaC10H8N6O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC NameN-(benzylideneamino)-5-nitro-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(NN=Cc1ccccc1)c1n[nH]c([N+](=O)[O-])n1
InChIInChI=1S/C10H8N6O3/c17-9(8-12-10(15-13-8)16(18)19)14-11-6-7-4-2-1-3-5-7/h1-6H,(H,14,17)(H,12,13,15)
InChIKeyOOCQWAMAFVBPQC-UHFFFAOYSA-N
XLogP0.48
TPSA126.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(4-nitrophenyl)methylideneamino]-4,6-diphenylpyrimidine-2-carboxamide
CID 4230749
N-(benzylideneamino)-4-nitro-1H-pyrazole-5-carboxamide
CID 909702
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1H-1,2,4-triazole-3-carboxamide
CID 135678640
2-nitro-N-[(E)-[4-[(E)-[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
CID 6870006
4-methyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 5402486
5-methyl-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 760769
N-[(E)-benzylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 121005396
N-(benzylideneamino)-1H-imidazole-5-carboxamide
CID 1497211
N-[(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
CID 4165558
2-methyl-4-nitro-6-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenolate
CID 6968325
N-[(4-fluorophenyl)methylideneamino]benzamide
CID 724426
N-[(E)-(3-nitrophenyl)methylideneamino]-4-phenylbenzamide
CID 6897881

Frequently Asked Questions

What is the IUPAC name of N-(benzylideneamino)-5-nitro-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(benzylideneamino)-5-nitro-1H-1,2,4-triazole-3-carboxamide (CID 135414804) is N-(benzylideneamino)-5-nitro-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(benzylideneamino)-5-nitro-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(benzylideneamino)-5-nitro-1H-1,2,4-triazole-3-carboxamide is O=C(NN=Cc1ccccc1)c1n[nH]c([N+](=O)[O-])n1.
What is the InChIKey of N-(benzylideneamino)-5-nitro-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is OOCQWAMAFVBPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N6O3/c17-9(8-12-10(15-13-8)16(18)19)14-11-6-7-4-2-1-3-5-7/h1-6H,(H,14,17)(H,12,13,15).
What are the key properties of N-(benzylideneamino)-5-nitro-1H-1,2,4-triazole-3-carboxamide?
N-(benzylideneamino)-5-nitro-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 260.21 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylideneamino)-5-nitro-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 135414804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).