1-[2-(5-iodo-6-oxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid

C9H8IN5O3 — CID 66308003

IUPAC1-[2-(5-iodo-6-oxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCn2cncc(I)c2=O)nn1
InChIInChI=1S/C9H8IN5O3/c10-6-3-11-5-14(8(6)16)1-2-15-4-7(9(17)18)12-13-15/h3-5H,1-2H2,(H,17,18)
InChIKeyBORYNQPUQMLZMM-UHFFFAOYSA-N
MW361.10 g/mol
LogP-0.16
Rot. Bonds4

About 1-[2-(5-iodo-6-oxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid

1-[2-(5-iodo-6-oxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid (PubChem CID 66308003) has the molecular formula C9H8IN5O3 and a molecular weight of 361.10 g/mol. Its IUPAC name is 1-[2-(5-iodo-6-oxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5-iodo-6-oxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid
PubChem CID66308003
Molecular FormulaC9H8IN5O3
Molecular Weight361.10 g/mol
Exact Mass360.97
IUPAC Name1-[2-(5-iodo-6-oxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCn2cncc(I)c2=O)nn1
InChIInChI=1S/C9H8IN5O3/c10-6-3-11-5-14(8(6)16)1-2-15-4-7(9(17)18)12-13-15/h3-5H,1-2H2,(H,17,18)
InChIKeyBORYNQPUQMLZMM-UHFFFAOYSA-N
XLogP-0.16
TPSA102.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.10
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-iodo-6-oxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(5-iodo-6-oxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid (CID 66308003) is 1-[2-(5-iodo-6-oxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(5-iodo-6-oxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(5-iodo-6-oxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCn2cncc(I)c2=O)nn1.
What is the InChIKey of 1-[2-(5-iodo-6-oxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid?
The InChIKey is BORYNQPUQMLZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN5O3/c10-6-3-11-5-14(8(6)16)1-2-15-4-7(9(17)18)12-13-15/h3-5H,1-2H2,(H,17,18).
What are the key properties of 1-[2-(5-iodo-6-oxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid?
1-[2-(5-iodo-6-oxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid has a molecular weight of 361.10 g/mol, XLogP of -0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-iodo-6-oxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66308003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).