2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid

C10H9N3O3 — CID 106596756

IUPAC2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid
SMILESCn1cnc(Oc2ccccc2C(=O)O)n1
InChIInChI=1S/C10H9N3O3/c1-13-6-11-10(12-13)16-8-5-3-2-4-7(8)9(14)15/h2-6H,1H3,(H,14,15)
InChIKeyBRJULUJLCDZKLG-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.31
Rot. Bonds3

About 2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid

2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid (PubChem CID 106596756) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is 2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid.

Molecular Properties

Compound Name2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid
PubChem CID106596756
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Name2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid
SMILESCn1cnc(Oc2ccccc2C(=O)O)n1
InChIInChI=1S/C10H9N3O3/c1-13-6-11-10(12-13)16-8-5-3-2-4-7(8)9(14)15/h2-6H,1H3,(H,14,15)
InChIKeyBRJULUJLCDZKLG-UHFFFAOYSA-N
XLogP1.31
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzamide
CID 106597551
2-(2-carboxyphenoxy)benzoic acid;ethene
CID 67642848
5-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-(trifluoromethyl)benzoic acid
CID 106598489
2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid
CID 103258003
2-(2-methoxycarbonylphenoxy)benzoic acid
CID 166513979
2-[2,3-bis(2-carboxyphenoxy)phenoxy]benzoic acid
CID 68804426
2-phenoxybenzoic acid;propan-2-ol
CID 159883753
1,3-dimethyl-5-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrazole-4-carboxylic acid
CID 106598525
2-[(4,6-dianilino-1,3,5-triazin-2-yl)oxy]benzoic acid
CID 4767524
2-quinazolin-4-yloxybenzoic acid
CID 61395473
2-ethoxybenzoic acid;zinc
CID 172723273
2-butoxybenzoic acid;carbonic acid
CID 137455653

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid?
The IUPAC name of 2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid (CID 106596756) is 2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid.
What is the SMILES notation for 2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid?
The canonical SMILES for 2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid is Cn1cnc(Oc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid?
The InChIKey is BRJULUJLCDZKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c1-13-6-11-10(12-13)16-8-5-3-2-4-7(8)9(14)15/h2-6H,1H3,(H,14,15).
What are the key properties of 2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid?
2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid has a molecular weight of 219.20 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid is sourced from PubChem (CID 106596756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).