5-iodo-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid

C12H7IN4O4 — CID 107732399

IUPAC5-iodo-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid
SMILESO=C(O)c1cc(I)ccc1Oc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C12H7IN4O4/c13-6-1-2-8(7(3-6)11(18)19)21-10-4-9-15-16-12(20)17(9)5-14-10/h1-5H,(H,16,20)(H,18,19)
InChIKeyIWVXRLSQKPZAGE-UHFFFAOYSA-N
MW398.12 g/mol
LogP1.51
Rot. Bonds3

About 5-iodo-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid

5-iodo-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid (PubChem CID 107732399) has the molecular formula C12H7IN4O4 and a molecular weight of 398.12 g/mol. Its IUPAC name is 5-iodo-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid.

Molecular Properties

Compound Name5-iodo-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid
PubChem CID107732399
Molecular FormulaC12H7IN4O4
Molecular Weight398.12 g/mol
Exact Mass397.95
IUPAC Name5-iodo-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid
SMILESO=C(O)c1cc(I)ccc1Oc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C12H7IN4O4/c13-6-1-2-8(7(3-6)11(18)19)21-10-4-9-15-16-12(20)17(9)5-14-10/h1-5H,(H,16,20)(H,18,19)
InChIKeyIWVXRLSQKPZAGE-UHFFFAOYSA-N
XLogP1.51
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.12
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid
CID 66282154
7-(2-iodophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281914
7-(4-amino-2-prop-2-enylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66282722
2-[(5-bromo-2-pyridinyl)oxy]-5-iodobenzoic acid
CID 107732384
5-iodo-2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid
CID 107732466
2-imidazo[1,2-a]pyridin-5-yloxy-5-iodobenzoic acid
CID 107732540
2-(4-fluorophenoxy)-5-iodobenzoic acid
CID 70332778
3-amino-5-iodo-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile
CID 66282138
4-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoic acid
CID 66282469
5-iodo-2-propoxybenzoic acid
CID 10804556
7-[2-(methylamino)ethoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66284106
2-(5-bromopyrimidin-4-yl)oxy-5-iodobenzoic acid
CID 107732425

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid?
The IUPAC name of 5-iodo-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid (CID 107732399) is 5-iodo-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid.
What is the SMILES notation for 5-iodo-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid?
The canonical SMILES for 5-iodo-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid is O=C(O)c1cc(I)ccc1Oc1cc2n[nH]c(=O)n2cn1.
What is the InChIKey of 5-iodo-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid?
The InChIKey is IWVXRLSQKPZAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7IN4O4/c13-6-1-2-8(7(3-6)11(18)19)21-10-4-9-15-16-12(20)17(9)5-14-10/h1-5H,(H,16,20)(H,18,19).
What are the key properties of 5-iodo-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid?
5-iodo-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid has a molecular weight of 398.12 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid is sourced from PubChem (CID 107732399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).