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

C13H14BrFN4O — CID 107076351

IUPAC3-bromo-5-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline
SMILESNc1cc(F)cc(Br)c1OCc1nnc2n1CCCC2
InChIInChI=1S/C13H14BrFN4O/c14-9-5-8(15)6-10(16)13(9)20-7-12-18-17-11-3-1-2-4-19(11)12/h5-6H,1-4,7,16H2
InChIKeyLHNFYQHJKINIKS-UHFFFAOYSA-N
MW341.18 g/mol
LogP2.68
Rot. Bonds3

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

3-bromo-5-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline (PubChem CID 107076351) has the molecular formula C13H14BrFN4O and a molecular weight of 341.18 g/mol. Its IUPAC name is 3-bromo-5-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline.

Molecular Properties

Compound Name3-bromo-5-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline
PubChem CID107076351
Molecular FormulaC13H14BrFN4O
Molecular Weight341.18 g/mol
Exact Mass340.03
IUPAC Name3-bromo-5-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline
SMILESNc1cc(F)cc(Br)c1OCc1nnc2n1CCCC2
InChIInChI=1S/C13H14BrFN4O/c14-9-5-8(15)6-10(16)13(9)20-7-12-18-17-11-3-1-2-4-19(11)12/h5-6H,1-4,7,16H2
InChIKeyLHNFYQHJKINIKS-UHFFFAOYSA-N
XLogP2.68
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline
CID 107076412
4-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline
CID 107076335
[3,5-dimethyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]methanamine
CID 107076318
3-bromo-5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline
CID 107910960
3-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid
CID 107077960
3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 129479595
1-[5-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]ethanamine
CID 107076656
(1R)-1-[2-fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]ethanamine
CID 107718041
3-bromo-5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]aniline
CID 107040854
3-bromo-5-fluoro-2-[(4-methylphenyl)methoxy]aniline
CID 43379387
3-bromo-5-fluoro-2-[2-(1-methylpiperidin-2-yl)ethoxy]aniline
CID 107910959
3-bromo-2-[(2,6-dichlorophenyl)methoxy]-5-fluoroaniline
CID 43379258

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline?
The IUPAC name of 3-bromo-5-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline (CID 107076351) is 3-bromo-5-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline.
What is the SMILES notation for 3-bromo-5-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline?
The canonical SMILES for 3-bromo-5-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline is Nc1cc(F)cc(Br)c1OCc1nnc2n1CCCC2.
What is the InChIKey of 3-bromo-5-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline?
The InChIKey is LHNFYQHJKINIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN4O/c14-9-5-8(15)6-10(16)13(9)20-7-12-18-17-11-3-1-2-4-19(11)12/h5-6H,1-4,7,16H2.
What are the key properties of 3-bromo-5-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline?
3-bromo-5-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline has a molecular weight of 341.18 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline is sourced from PubChem (CID 107076351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).