1-[2-(5-nitro-2-oxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide

C9H10N8O4 — CID 104697400

IUPAC1-[2-(5-nitro-2-oxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide
SMILESNNC(=O)c1cn(CCn2cc([N+](=O)[O-])cnc2=O)nn1
InChIInChI=1S/C9H10N8O4/c10-12-8(18)7-5-16(14-13-7)2-1-15-4-6(17(20)21)3-11-9(15)19/h3-5H,1-2,10H2,(H,12,18)
InChIKeyMVBQHWVLPGXFNU-UHFFFAOYSA-N
MW294.23 g/mol
LogP-1.95
Rot. Bonds5

About 1-[2-(5-nitro-2-oxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide

1-[2-(5-nitro-2-oxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide (PubChem CID 104697400) has the molecular formula C9H10N8O4 and a molecular weight of 294.23 g/mol. Its IUPAC name is 1-[2-(5-nitro-2-oxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide.

Molecular Properties

Compound Name1-[2-(5-nitro-2-oxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide
PubChem CID104697400
Molecular FormulaC9H10N8O4
Molecular Weight294.23 g/mol
Exact Mass294.08
IUPAC Name1-[2-(5-nitro-2-oxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide
SMILESNNC(=O)c1cn(CCn2cc([N+](=O)[O-])cnc2=O)nn1
InChIInChI=1S/C9H10N8O4/c10-12-8(18)7-5-16(14-13-7)2-1-15-4-6(17(20)21)3-11-9(15)19/h3-5H,1-2,10H2,(H,12,18)
InChIKeyMVBQHWVLPGXFNU-UHFFFAOYSA-N
XLogP-1.95
TPSA163.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 5-1.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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

1-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]triazole-4-carbohydrazide
CID 63578868
1-[2-(4-nitrophenyl)sulfanylethyl]triazole-4-carbohydrazide
CID 63581959
1-[2-(methylamino)ethyl]-5-nitropyrimidin-2-one
CID 83831471
1-[2-(2-methoxyethylamino)ethyl]-5-nitropyrimidin-2-one
CID 104697360
1-[2-(3-methylbutan-2-ylamino)ethyl]-5-nitropyrimidin-2-one
CID 104697353
1-[2-(5-bromo-2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide
CID 63778164
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]triazole-4-carbohydrazide
CID 63573939
5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one
CID 113442584
1-[4-(2-methylpropylamino)butyl]-5-nitropyrimidin-2-one
CID 104697363
1-[(2-hydrazinyl-4-pyridinyl)methyl]-5-nitropyrimidin-2-one
CID 104697297
1-[3-(cyclopropylamino)propyl]-5-nitropyrimidin-2-one
CID 104697257
1-[2-(2-oxopiperidin-1-yl)ethyl]triazole-4-carbohydrazide
CID 63579377

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-nitro-2-oxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide?
The IUPAC name of 1-[2-(5-nitro-2-oxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide (CID 104697400) is 1-[2-(5-nitro-2-oxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide.
What is the SMILES notation for 1-[2-(5-nitro-2-oxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide?
The canonical SMILES for 1-[2-(5-nitro-2-oxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide is NNC(=O)c1cn(CCn2cc([N+](=O)[O-])cnc2=O)nn1.
What is the InChIKey of 1-[2-(5-nitro-2-oxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide?
The InChIKey is MVBQHWVLPGXFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N8O4/c10-12-8(18)7-5-16(14-13-7)2-1-15-4-6(17(20)21)3-11-9(15)19/h3-5H,1-2,10H2,(H,12,18).
What are the key properties of 1-[2-(5-nitro-2-oxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide?
1-[2-(5-nitro-2-oxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide has a molecular weight of 294.23 g/mol, XLogP of -1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-nitro-2-oxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide is sourced from PubChem (CID 104697400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).