N-[(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide

C10H8N6O3 — CID 4165558

IUPACN-[(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(NN=Cc1cccc([N+](=O)[O-])c1)c1ncn[nH]1
InChIInChI=1S/C10H8N6O3/c17-10(9-11-6-13-14-9)15-12-5-7-2-1-3-8(4-7)16(18)19/h1-6H,(H,15,17)(H,11,13,14)
InChIKeyWKHCYQJTAMOXOJ-UHFFFAOYSA-N
MW260.21 g/mol
LogP0.48
Rot. Bonds4

About N-[(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide

N-[(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 4165558) has the molecular formula C10H8N6O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
PubChem CID4165558
Molecular FormulaC10H8N6O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC NameN-[(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(NN=Cc1cccc([N+](=O)[O-])c1)c1ncn[nH]1
InChIInChI=1S/C10H8N6O3/c17-10(9-11-6-13-14-9)15-12-5-7-2-1-3-8(4-7)16(18)19/h1-6H,(H,15,17)(H,11,13,14)
InChIKeyWKHCYQJTAMOXOJ-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

4-bromo-N-[(Z)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5411707
4-hydroxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403564
1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 6280519
5-amino-N-[(Z)-(3-nitrophenyl)methylideneamino]thiadiazole-4-carboxamide
CID 6059446
2-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide
CID 6879661
N-[(E)-(3-nitrophenyl)methylideneamino]-4-phenylbenzamide
CID 6897881
N-[(3-nitrophenyl)methylideneamino]-N'-[(Z)-(3-nitrophenyl)methylideneamino]pentanediamide
CID 5380788
N-[(Z)-(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 5399697
N-[(3-nitrophenyl)methylideneamino]-3-[2-[(3-nitrophenyl)methylidene]hydrazinyl]benzamide
CID 4033932
[(3-nitrophenyl)methylideneamino]carbamodithioic acid
CID 1275156
4-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403791
N-[(Z)-(3-nitrophenyl)methylideneamino]-1,4-dioxo-2,3-dihydrophthalazine-6-carboxamide
CID 94836291

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide (CID 4165558) is N-[(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide is O=C(NN=Cc1cccc([N+](=O)[O-])c1)c1ncn[nH]1.
What is the InChIKey of N-[(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is WKHCYQJTAMOXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N6O3/c17-10(9-11-6-13-14-9)15-12-5-7-2-1-3-8(4-7)16(18)19/h1-6H,(H,15,17)(H,11,13,14).
What are the key properties of N-[(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide?
N-[(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-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-[(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 4165558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).