3-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide

C12H13BrN4O2 — CID 54884764

IUPAC3-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
SMILESO=C(CCOc1ccc(Br)cc1)NCc1ncn[nH]1
InChIInChI=1S/C12H13BrN4O2/c13-9-1-3-10(4-2-9)19-6-5-12(18)14-7-11-15-8-16-17-11/h1-4,8H,5-7H2,(H,14,18)(H,15,16,17)
InChIKeyBJHNTPZKTSELSE-UHFFFAOYSA-N
MW325.17 g/mol
LogP1.65
Rot. Bonds6

About 3-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide

3-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide (PubChem CID 54884764) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 3-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
PubChem CID54884764
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name3-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
SMILESO=C(CCOc1ccc(Br)cc1)NCc1ncn[nH]1
InChIInChI=1S/C12H13BrN4O2/c13-9-1-3-10(4-2-9)19-6-5-12(18)14-7-11-15-8-16-17-11/h1-4,8H,5-7H2,(H,14,18)(H,15,16,17)
InChIKeyBJHNTPZKTSELSE-UHFFFAOYSA-N
XLogP1.65
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-fluorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64548082
2-phenoxy-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 55021450
3-(4-bromophenoxy)-N-(2-bromoprop-2-enyl)propanamide
CID 47438875
3-(4-bromophenoxy)-N-(2-hydroxyethyl)propanamide
CID 43427786
2-(4-cyanophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54884862
6-oxo-6-(1H-1,2,4-triazol-5-ylmethylamino)hexanoic acid
CID 60978215
2-(4-bromophenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64512644
ethyl 4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoate
CID 60982678
4-phenoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 64546403
2-(4-hydroxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54883244
4-(4-bromophenoxy)-N-(2-chloroprop-2-enyl)butanamide
CID 115636838
4-amino-3-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 103155320

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The IUPAC name of 3-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide (CID 54884764) is 3-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide.
What is the SMILES notation for 3-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The canonical SMILES for 3-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide is O=C(CCOc1ccc(Br)cc1)NCc1ncn[nH]1.
What is the InChIKey of 3-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The InChIKey is BJHNTPZKTSELSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c13-9-1-3-10(4-2-9)19-6-5-12(18)14-7-11-15-8-16-17-11/h1-4,8H,5-7H2,(H,14,18)(H,15,16,17).
What are the key properties of 3-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
3-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide has a molecular weight of 325.17 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide is sourced from PubChem (CID 54884764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).