2-(1,2,4-benzotriazin-3-yloxy)-5-chlorobenzoic acid

C14H8ClN3O3 — CID 103204904

IUPAC2-(1,2,4-benzotriazin-3-yloxy)-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Oc1nnc2ccccc2n1
InChIInChI=1S/C14H8ClN3O3/c15-8-5-6-12(9(7-8)13(19)20)21-14-16-10-3-1-2-4-11(10)17-18-14/h1-7H,(H,19,20)
InChIKeyWAEPZNXIIIYVNQ-UHFFFAOYSA-N
MW301.69 g/mol
LogP3.17
Rot. Bonds3

About 2-(1,2,4-benzotriazin-3-yloxy)-5-chlorobenzoic acid

2-(1,2,4-benzotriazin-3-yloxy)-5-chlorobenzoic acid (PubChem CID 103204904) has the molecular formula C14H8ClN3O3 and a molecular weight of 301.69 g/mol. Its IUPAC name is 2-(1,2,4-benzotriazin-3-yloxy)-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-(1,2,4-benzotriazin-3-yloxy)-5-chlorobenzoic acid
PubChem CID103204904
Molecular FormulaC14H8ClN3O3
Molecular Weight301.69 g/mol
Exact Mass301.03
IUPAC Name2-(1,2,4-benzotriazin-3-yloxy)-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Oc1nnc2ccccc2n1
InChIInChI=1S/C14H8ClN3O3/c15-8-5-6-12(9(7-8)13(19)20)21-14-16-10-3-1-2-4-11(10)17-18-14/h1-7H,(H,19,20)
InChIKeyWAEPZNXIIIYVNQ-UHFFFAOYSA-N
XLogP3.17
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.69
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-amino-2-(1,2,4-benzotriazin-3-yloxy)phenyl]ethanone
CID 103204594
5-chloro-2-(5-iodopyrimidin-2-yl)oxybenzoic acid
CID 116649327
5-chloro-2-[2-(hydroxymethyl)phenoxy]benzoic acid
CID 63652911
5-chloro-2-[(4-methyl-1,3-thiazol-2-yl)oxy]benzoic acid
CID 61395722
5-chloro-2-(2-propan-2-ylphenoxy)benzoic acid
CID 63460702
4-chloro-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]benzoic acid
CID 105363210
5-chloro-2-[(6-ethoxy-2-pyridinyl)oxy]benzoic acid
CID 63591158
5-methyl-2-quinazolin-2-yloxybenzoic acid
CID 114789657
5-chloro-2-[(3-fluoro-2-pyridinyl)oxy]benzoic acid
CID 62733253
2-(4-bromo-2-chlorophenoxy)-5-chlorobenzoic acid
CID 63459250
5-chloro-2-(4-iodophenoxy)benzoic acid
CID 63459076
5-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid
CID 65273212

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-benzotriazin-3-yloxy)-5-chlorobenzoic acid?
The IUPAC name of 2-(1,2,4-benzotriazin-3-yloxy)-5-chlorobenzoic acid (CID 103204904) is 2-(1,2,4-benzotriazin-3-yloxy)-5-chlorobenzoic acid.
What is the SMILES notation for 2-(1,2,4-benzotriazin-3-yloxy)-5-chlorobenzoic acid?
The canonical SMILES for 2-(1,2,4-benzotriazin-3-yloxy)-5-chlorobenzoic acid is O=C(O)c1cc(Cl)ccc1Oc1nnc2ccccc2n1.
What is the InChIKey of 2-(1,2,4-benzotriazin-3-yloxy)-5-chlorobenzoic acid?
The InChIKey is WAEPZNXIIIYVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN3O3/c15-8-5-6-12(9(7-8)13(19)20)21-14-16-10-3-1-2-4-11(10)17-18-14/h1-7H,(H,19,20).
What are the key properties of 2-(1,2,4-benzotriazin-3-yloxy)-5-chlorobenzoic acid?
2-(1,2,4-benzotriazin-3-yloxy)-5-chlorobenzoic acid has a molecular weight of 301.69 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-benzotriazin-3-yloxy)-5-chlorobenzoic acid is sourced from PubChem (CID 103204904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).