1-[2-(5-bromo-2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide

C9H10BrN7O3 — CID 63778164

IUPAC1-[2-(5-bromo-2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide
SMILESNNC(=O)c1cn(CCn2cc(Br)c(=O)[nH]c2=O)nn1
InChIInChI=1S/C9H10BrN7O3/c10-5-3-16(9(20)12-7(5)18)1-2-17-4-6(14-15-17)8(19)13-11/h3-4H,1-2,11H2,(H,13,19)(H,12,18,20)
InChIKeyGQWWPSQCHBHZMP-UHFFFAOYSA-N
MW344.13 g/mol
LogP-1.81
Rot. Bonds4

About 1-[2-(5-bromo-2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide

1-[2-(5-bromo-2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide (PubChem CID 63778164) has the molecular formula C9H10BrN7O3 and a molecular weight of 344.13 g/mol. Its IUPAC name is 1-[2-(5-bromo-2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide.

Molecular Properties

Compound Name1-[2-(5-bromo-2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide
PubChem CID63778164
Molecular FormulaC9H10BrN7O3
Molecular Weight344.13 g/mol
Exact Mass343.00
IUPAC Name1-[2-(5-bromo-2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide
SMILESNNC(=O)c1cn(CCn2cc(Br)c(=O)[nH]c2=O)nn1
InChIInChI=1S/C9H10BrN7O3/c10-5-3-16(9(20)12-7(5)18)1-2-17-4-6(14-15-17)8(19)13-11/h3-4H,1-2,11H2,(H,13,19)(H,12,18,20)
InChIKeyGQWWPSQCHBHZMP-UHFFFAOYSA-N
XLogP-1.81
TPSA140.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.13
LogP ≤ 5-1.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 1-[2-(5-bromo-2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide?
The IUPAC name of 1-[2-(5-bromo-2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide (CID 63778164) is 1-[2-(5-bromo-2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide.
What is the SMILES notation for 1-[2-(5-bromo-2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide?
The canonical SMILES for 1-[2-(5-bromo-2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide is NNC(=O)c1cn(CCn2cc(Br)c(=O)[nH]c2=O)nn1.
What is the InChIKey of 1-[2-(5-bromo-2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide?
The InChIKey is GQWWPSQCHBHZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN7O3/c10-5-3-16(9(20)12-7(5)18)1-2-17-4-6(14-15-17)8(19)13-11/h3-4H,1-2,11H2,(H,13,19)(H,12,18,20).
What are the key properties of 1-[2-(5-bromo-2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide?
1-[2-(5-bromo-2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide has a molecular weight of 344.13 g/mol, XLogP of -1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-2,4-dioxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide is sourced from PubChem (CID 63778164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).