3-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid

C14H14BrN3O3 — CID 107077960

IUPAC3-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid
SMILESO=C(O)c1cccc(Br)c1OCc1nnc2n1CCCC2
InChIInChI=1S/C14H14BrN3O3/c15-10-5-3-4-9(14(19)20)13(10)21-8-12-17-16-11-6-1-2-7-18(11)12/h3-5H,1-2,6-8H2,(H,19,20)
InChIKeyACJSNILZGJLWKT-UHFFFAOYSA-N
MW352.19 g/mol
LogP2.65
Rot. Bonds4

About 3-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid

3-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid (PubChem CID 107077960) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is 3-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid
PubChem CID107077960
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name3-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid
SMILESO=C(O)c1cccc(Br)c1OCc1nnc2n1CCCC2
InChIInChI=1S/C14H14BrN3O3/c15-10-5-3-4-9(14(19)20)13(10)21-8-12-17-16-11-6-1-2-7-18(11)12/h3-5H,1-2,6-8H2,(H,19,20)
InChIKeyACJSNILZGJLWKT-UHFFFAOYSA-N
XLogP2.65
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid with MolForge

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Related Compounds

3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 61391227
4-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid
CID 107076427
5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 3-amino-2-methylbenzoate
CID 107078611
3-bromo-5-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline
CID 107076351
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)acetic acid
CID 62875346
(2R)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)propanoic acid
CID 107076457
[2-formyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]boronic acid
CID 166428730
3-[(4-ethylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 7566122
[3,5-dimethyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]methanamine
CID 107076318
3-[(2-tert-butylphenoxy)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 107078778
5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 2-(4-aminophenyl)acetate
CID 107078609
5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 5-aminopyridine-2-carboxylate
CID 107078632

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid?
The IUPAC name of 3-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid (CID 107077960) is 3-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid.
What is the SMILES notation for 3-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid?
The canonical SMILES for 3-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid is O=C(O)c1cccc(Br)c1OCc1nnc2n1CCCC2.
What is the InChIKey of 3-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid?
The InChIKey is ACJSNILZGJLWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c15-10-5-3-4-9(14(19)20)13(10)21-8-12-17-16-11-6-1-2-7-18(11)12/h3-5H,1-2,6-8H2,(H,19,20).
What are the key properties of 3-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid?
3-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid has a molecular weight of 352.19 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid is sourced from PubChem (CID 107077960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).