N-[(4-bromophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine

C15H15BrN4 — CID 27657524

IUPACN-[(4-bromophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
SMILESBrc1ccc(CNCCc2nnc3ccccn23)cc1
InChIInChI=1S/C15H15BrN4/c16-13-6-4-12(5-7-13)11-17-9-8-15-19-18-14-3-1-2-10-20(14)15/h1-7,10,17H,8-9,11H2
InChIKeyYOQYGPWUTCMVAG-UHFFFAOYSA-N
MW331.22 g/mol
LogP2.82
Rot. Bonds5

About N-[(4-bromophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine

N-[(4-bromophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (PubChem CID 27657524) has the molecular formula C15H15BrN4 and a molecular weight of 331.22 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
PubChem CID27657524
Molecular FormulaC15H15BrN4
Molecular Weight331.22 g/mol
Exact Mass330.05
IUPAC NameN-[(4-bromophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
SMILESBrc1ccc(CNCCc2nnc3ccccn23)cc1
InChIInChI=1S/C15H15BrN4/c16-13-6-4-12(5-7-13)11-17-9-8-15-19-18-14-3-1-2-10-20(14)15/h1-7,10,17H,8-9,11H2
InChIKeyYOQYGPWUTCMVAG-UHFFFAOYSA-N
XLogP2.82
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methylphenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 28656281
N-(thiophen-2-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 28656331
2-(4-bromophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 9021038
2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzonitrile
CID 103605630
1-pyridin-4-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
CID 28711073
N-[(3-propylimidazol-4-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 66134165
4-bromo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzenesulfonamide
CID 60652284
N-[(3-propan-2-ylimidazol-4-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 66129679
2-[4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]triazol-1-yl]ethanol
CID 66269970
1-(5-bromofuran-2-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine
CID 104652141
1-(2-bromophenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine
CID 43203676
N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 27657772

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The IUPAC name of N-[(4-bromophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (CID 27657524) is N-[(4-bromophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine is Brc1ccc(CNCCc2nnc3ccccn23)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The InChIKey is YOQYGPWUTCMVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4/c16-13-6-4-12(5-7-13)11-17-9-8-15-19-18-14-3-1-2-10-20(14)15/h1-7,10,17H,8-9,11H2.
What are the key properties of N-[(4-bromophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
N-[(4-bromophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine has a molecular weight of 331.22 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine is sourced from PubChem (CID 27657524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).