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

C12H7ClN4O4 — CID 66282154

IUPAC5-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Oc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C12H7ClN4O4/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)
InChIKeyCEKMYCBWRHVOQD-UHFFFAOYSA-N
MW306.67 g/mol
LogP1.56
Rot. Bonds3

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

5-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid (PubChem CID 66282154) has the molecular formula C12H7ClN4O4 and a molecular weight of 306.67 g/mol. Its IUPAC name is 5-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid
PubChem CID66282154
Molecular FormulaC12H7ClN4O4
Molecular Weight306.67 g/mol
Exact Mass306.02
IUPAC Name5-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Oc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C12H7ClN4O4/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)
InChIKeyCEKMYCBWRHVOQD-UHFFFAOYSA-N
XLogP1.56
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.67
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

5-iodo-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid
CID 107732399
4-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoic acid
CID 66282469
7-(4-amino-2-prop-2-enylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66282722
5-chloro-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 66330074
5-chloro-2-[(6-ethoxy-2-pyridinyl)oxy]benzoic acid
CID 63591158
5-chloro-2-(4-methyl-3-oxopyrazin-2-yl)oxybenzoic acid
CID 62940447
5-chloro-2-(5-iodopyrimidin-2-yl)oxybenzoic acid
CID 116649327
5-chloro-2-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid
CID 61395703
5-chloro-2-(1,3-thiazol-2-yloxy)benzoic acid
CID 61395721
5-chloro-2-(2-oxopropoxy)benzoic acid
CID 9118654
2-(2-bromo-4-methylphenoxy)-5-chlorobenzoic acid
CID 63461818
5-chloro-2-[(3-fluoro-2-pyridinyl)oxy]benzoic acid
CID 62733253

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid?
The IUPAC name of 5-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid (CID 66282154) is 5-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid.
What is the SMILES notation for 5-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid?
The canonical SMILES for 5-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid is O=C(O)c1cc(Cl)ccc1Oc1cc2n[nH]c(=O)n2cn1.
What is the InChIKey of 5-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid?
The InChIKey is CEKMYCBWRHVOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN4O4/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-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid?
5-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid has a molecular weight of 306.67 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid is sourced from PubChem (CID 66282154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).