N-[1-(3-bromophenyl)ethyl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide

C12H13BrN4O2 — CID 75476450

IUPACN-[1-(3-bromophenyl)ethyl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide
SMILESCC(NC(=O)Cn1cn[nH]c1=O)c1cccc(Br)c1
InChIInChI=1S/C12H13BrN4O2/c1-8(9-3-2-4-10(13)5-9)15-11(18)6-17-7-14-16-12(17)19/h2-5,7-8H,6H2,1H3,(H,15,18)(H,16,19)
InChIKeyLGYKJIZDLJENOI-UHFFFAOYSA-N
MW325.17 g/mol
LogP1.21
Rot. Bonds4

About N-[1-(3-bromophenyl)ethyl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide

N-[1-(3-bromophenyl)ethyl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 75476450) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID75476450
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC NameN-[1-(3-bromophenyl)ethyl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide
SMILESCC(NC(=O)Cn1cn[nH]c1=O)c1cccc(Br)c1
InChIInChI=1S/C12H13BrN4O2/c1-8(9-3-2-4-10(13)5-9)15-11(18)6-17-7-14-16-12(17)19/h2-5,7-8H,6H2,1H3,(H,15,18)(H,16,19)
InChIKeyLGYKJIZDLJENOI-UHFFFAOYSA-N
XLogP1.21
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3-bromophenyl)ethyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide
CID 55577613
N-[(1R)-1-(3-bromophenyl)ethyl]-2-piperazin-1-ylacetamide
CID 81376325
N-[(1R)-1-(3-bromophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 81376466
N-[1-(3-bromophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 60842363
N-[(1S)-1-(3-bromophenyl)ethyl]-2-phenylacetamide
CID 28558064
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3-bromophenyl)ethyl]acetamide
CID 92854291
N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 81376338
N-[1-(3-bromophenyl)ethyl]-4-chlorobutanamide
CID 63307697
3-amino-N-[1-(3-bromophenyl)ethyl]-3-methylbutanamide
CID 64686188
N-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide
CID 97349552
N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103
N-[1-(3-bromophenyl)ethyl]pent-4-enamide
CID 62678897

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide (CID 75476450) is N-[1-(3-bromophenyl)ethyl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide is CC(NC(=O)Cn1cn[nH]c1=O)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is LGYKJIZDLJENOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-8(9-3-2-4-10(13)5-9)15-11(18)6-17-7-14-16-12(17)19/h2-5,7-8H,6H2,1H3,(H,15,18)(H,16,19).
What are the key properties of N-[1-(3-bromophenyl)ethyl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide?
N-[1-(3-bromophenyl)ethyl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 325.17 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 75476450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).