N'-(3,5-diamino-1,2,4-triazol-4-yl)-N-(4-nitrophenyl)oxamide

C10H10N8O4 — CID 3281440

IUPACN'-(3,5-diamino-1,2,4-triazol-4-yl)-N-(4-nitrophenyl)oxamide
SMILESNc1nnc(N)n1NC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H10N8O4/c11-9-14-15-10(12)17(9)16-8(20)7(19)13-5-1-3-6(4-2-5)18(21)22/h1-4H,(H2,11,14)(H2,12,15)(H,13,19)(H,16,20)
InChIKeyXPVWWKWSWSNNOB-UHFFFAOYSA-N
MW306.24 g/mol
LogP-0.94
Rot. Bonds3

About N'-(3,5-diamino-1,2,4-triazol-4-yl)-N-(4-nitrophenyl)oxamide

N'-(3,5-diamino-1,2,4-triazol-4-yl)-N-(4-nitrophenyl)oxamide (PubChem CID 3281440) has the molecular formula C10H10N8O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is N'-(3,5-diamino-1,2,4-triazol-4-yl)-N-(4-nitrophenyl)oxamide.

Molecular Properties

Compound NameN'-(3,5-diamino-1,2,4-triazol-4-yl)-N-(4-nitrophenyl)oxamide
PubChem CID3281440
Molecular FormulaC10H10N8O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC NameN'-(3,5-diamino-1,2,4-triazol-4-yl)-N-(4-nitrophenyl)oxamide
SMILESNc1nnc(N)n1NC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H10N8O4/c11-9-14-15-10(12)17(9)16-8(20)7(19)13-5-1-3-6(4-2-5)18(21)22/h1-4H,(H2,11,14)(H2,12,15)(H,13,19)(H,16,20)
InChIKeyXPVWWKWSWSNNOB-UHFFFAOYSA-N
XLogP-0.94
TPSA184.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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)-N'-(1,2,4-triazol-4-yl)oxamide
CID 3834481
[4-(4-nitrophenyl)sulfonylphenyl]urea
CID 134093092
methyl 2-(4-nitroanilino)-2-oxoacetate
CID 12778881
2-anilino-N-(4-nitrophenyl)-2-sulfanylideneacetamide
CID 17385609
N-(4-carbamoylphenyl)-N'-[(E)-(4-nitrophenyl)methylideneamino]oxamide
CID 19661491
2-aminooxy-N-(4-nitrophenyl)acetamide
CID 159220259
N'-(2-chlorophenyl)-N-(4-nitrophenyl)oxamide
CID 108500250
N'-(2-chloro-3-pyridinyl)-N-(4-nitrophenyl)oxamide
CID 108513126
4-[(4-nitrophenyl)carbamothioylamino]benzamide
CID 2956829
3-imino-2-nitro-N-(4-nitrophenyl)prop-2-enamide
CID 176517020
1-cyano-N-(4-nitrophenyl)formamide
CID 10607728
N-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide
CID 17386361

Frequently Asked Questions

What is the IUPAC name of N'-(3,5-diamino-1,2,4-triazol-4-yl)-N-(4-nitrophenyl)oxamide?
The IUPAC name of N'-(3,5-diamino-1,2,4-triazol-4-yl)-N-(4-nitrophenyl)oxamide (CID 3281440) is N'-(3,5-diamino-1,2,4-triazol-4-yl)-N-(4-nitrophenyl)oxamide.
What is the SMILES notation for N'-(3,5-diamino-1,2,4-triazol-4-yl)-N-(4-nitrophenyl)oxamide?
The canonical SMILES for N'-(3,5-diamino-1,2,4-triazol-4-yl)-N-(4-nitrophenyl)oxamide is Nc1nnc(N)n1NC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N'-(3,5-diamino-1,2,4-triazol-4-yl)-N-(4-nitrophenyl)oxamide?
The InChIKey is XPVWWKWSWSNNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N8O4/c11-9-14-15-10(12)17(9)16-8(20)7(19)13-5-1-3-6(4-2-5)18(21)22/h1-4H,(H2,11,14)(H2,12,15)(H,13,19)(H,16,20).
What are the key properties of N'-(3,5-diamino-1,2,4-triazol-4-yl)-N-(4-nitrophenyl)oxamide?
N'-(3,5-diamino-1,2,4-triazol-4-yl)-N-(4-nitrophenyl)oxamide has a molecular weight of 306.24 g/mol, XLogP of -0.94, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-diamino-1,2,4-triazol-4-yl)-N-(4-nitrophenyl)oxamide is sourced from PubChem (CID 3281440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).