5-bromo-1-(2-hydroxyethoxymethyl)-1,2,4-triazole-3-carboxamide

C6H9BrN4O3 — CID 44542416

IUPAC5-bromo-1-(2-hydroxyethoxymethyl)-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1nc(Br)n(COCCO)n1
InChIInChI=1S/C6H9BrN4O3/c7-6-9-5(4(8)13)10-11(6)3-14-2-1-12/h12H,1-3H2,(H2,8,13)
InChIKeyKLQYPQBYGAQSDN-UHFFFAOYSA-N
MW265.07 g/mol
LogP-0.89
Rot. Bonds5

About 5-bromo-1-(2-hydroxyethoxymethyl)-1,2,4-triazole-3-carboxamide

5-bromo-1-(2-hydroxyethoxymethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 44542416) has the molecular formula C6H9BrN4O3 and a molecular weight of 265.07 g/mol. Its IUPAC name is 5-bromo-1-(2-hydroxyethoxymethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-bromo-1-(2-hydroxyethoxymethyl)-1,2,4-triazole-3-carboxamide
PubChem CID44542416
Molecular FormulaC6H9BrN4O3
Molecular Weight265.07 g/mol
Exact Mass263.99
IUPAC Name5-bromo-1-(2-hydroxyethoxymethyl)-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1nc(Br)n(COCCO)n1
InChIInChI=1S/C6H9BrN4O3/c7-6-9-5(4(8)13)10-11(6)3-14-2-1-12/h12H,1-3H2,(H2,8,13)
InChIKeyKLQYPQBYGAQSDN-UHFFFAOYSA-N
XLogP-0.89
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.07
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2-hydroxyethoxymethyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-bromo-1-(2-hydroxyethoxymethyl)-1,2,4-triazole-3-carboxamide (CID 44542416) is 5-bromo-1-(2-hydroxyethoxymethyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-bromo-1-(2-hydroxyethoxymethyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-bromo-1-(2-hydroxyethoxymethyl)-1,2,4-triazole-3-carboxamide is NC(=O)c1nc(Br)n(COCCO)n1.
What is the InChIKey of 5-bromo-1-(2-hydroxyethoxymethyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is KLQYPQBYGAQSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN4O3/c7-6-9-5(4(8)13)10-11(6)3-14-2-1-12/h12H,1-3H2,(H2,8,13).
What are the key properties of 5-bromo-1-(2-hydroxyethoxymethyl)-1,2,4-triazole-3-carboxamide?
5-bromo-1-(2-hydroxyethoxymethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 265.07 g/mol, XLogP of -0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2-hydroxyethoxymethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 44542416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).