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

C13H14BrFN4O — CID 107076412

IUPAC5-bromo-4-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline
SMILESNc1cc(Br)c(F)cc1OCc1nnc2n1CCCC2
InChIInChI=1S/C13H14BrFN4O/c14-8-5-10(16)11(6-9(8)15)20-7-13-18-17-12-3-1-2-4-19(12)13/h5-6H,1-4,7,16H2
InChIKeyVRXZMXYPQRMMDO-UHFFFAOYSA-N
MW341.18 g/mol
LogP2.68
Rot. Bonds3

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

5-bromo-4-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline (PubChem CID 107076412) has the molecular formula C13H14BrFN4O and a molecular weight of 341.18 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline
PubChem CID107076412
Molecular FormulaC13H14BrFN4O
Molecular Weight341.18 g/mol
Exact Mass340.03
IUPAC Name5-bromo-4-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline
SMILESNc1cc(Br)c(F)cc1OCc1nnc2n1CCCC2
InChIInChI=1S/C13H14BrFN4O/c14-8-5-10(16)11(6-9(8)15)20-7-13-18-17-12-3-1-2-4-19(12)13/h5-6H,1-4,7,16H2
InChIKeyVRXZMXYPQRMMDO-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

4-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline
CID 107076335
3-bromo-5-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline
CID 107076351
[4-chloro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]methanamine
CID 107076325
1-[5-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]ethanamine
CID 107076656
2-fluoro-6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzonitrile
CID 103849655
3-[(2-tert-butylphenoxy)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 107078778
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
5-bromo-4-fluoro-2-[(1-methylpiperidin-2-yl)methoxy]aniline
CID 66110381
3-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid
CID 107077960
4-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid
CID 107076427
4-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline
CID 107078044
6-bromo-7-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine
CID 127616540

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline?
The IUPAC name of 5-bromo-4-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline (CID 107076412) is 5-bromo-4-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline.
What is the SMILES notation for 5-bromo-4-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline?
The canonical SMILES for 5-bromo-4-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline is Nc1cc(Br)c(F)cc1OCc1nnc2n1CCCC2.
What is the InChIKey of 5-bromo-4-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline?
The InChIKey is VRXZMXYPQRMMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN4O/c14-8-5-10(16)11(6-9(8)15)20-7-13-18-17-12-3-1-2-4-19(12)13/h5-6H,1-4,7,16H2.
What are the key properties of 5-bromo-4-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline?
5-bromo-4-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 5-bromo-4-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline is sourced from PubChem (CID 107076412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).