N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide

C17H16BrFN4OS — CID 112821940

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
SMILESCCN(Cc1cc(Br)ccc1F)C(=O)CSc1nnc2ccccn12
InChIInChI=1S/C17H16BrFN4OS/c1-2-22(10-12-9-13(18)6-7-14(12)19)16(24)11-25-17-21-20-15-5-3-4-8-23(15)17/h3-9H,2,10-11H2,1H3
InChIKeyROIGUGVDVJTQPM-UHFFFAOYSA-N
MW423.31 g/mol
LogP3.77
Rot. Bonds6

About N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide

N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide (PubChem CID 112821940) has the molecular formula C17H16BrFN4OS and a molecular weight of 423.31 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
PubChem CID112821940
Molecular FormulaC17H16BrFN4OS
Molecular Weight423.31 g/mol
Exact Mass422.02
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
SMILESCCN(Cc1cc(Br)ccc1F)C(=O)CSc1nnc2ccccn12
InChIInChI=1S/C17H16BrFN4OS/c1-2-22(10-12-9-13(18)6-7-14(12)19)16(24)11-25-17-21-20-15-5-3-4-8-23(15)17/h3-9H,2,10-11H2,1H3
InChIKeyROIGUGVDVJTQPM-UHFFFAOYSA-N
XLogP3.77
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylacetamide
CID 55586469
N-ethyl-N-(2-methylprop-2-enyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 47096035
N,N-bis(2-methylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 44774984
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 55594340
N-benzyl-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7889037
4-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methoxybutanamide;hydrochloride
CID 120591120
2-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-ethyl-N-phenylacetamide
CID 154857827
N-phenyl-N-propan-2-yl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558393
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 32661092
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-(2-methyl-1H-indol-3-yl)acetamide
CID 55594454
ethyl 3-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoate
CID 60626192
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4-fluorobenzamide
CID 55594555

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide (CID 112821940) is N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide is CCN(Cc1cc(Br)ccc1F)C(=O)CSc1nnc2ccccn12.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The InChIKey is ROIGUGVDVJTQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN4OS/c1-2-22(10-12-9-13(18)6-7-14(12)19)16(24)11-25-17-21-20-15-5-3-4-8-23(15)17/h3-9H,2,10-11H2,1H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide has a molecular weight of 423.31 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide is sourced from PubChem (CID 112821940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).